GENERAL INFO

Title: terbinafine_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465110
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C21H26N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -870.637339121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3944 5.5956 -1.4230 7.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1834 -92.7348 -127.2620 -13.6949 1.8907 -0.5310

JOB |

Energies

Energy Value Units
SCF Done: -870.637339121 Eh
Zero-point correction 0.419201 Eh
Thermal correction to Energy 0.441268 Eh
Thermal correction to Enthalpy 0.442213 Eh
Thermal correction to Gibbs Free Energy 0.364707 Eh
Sum of electronic and zero-point Energies -870.218138 Eh
Sum of electronic and thermal Energies -870.196071 Eh
Sum of electronic and thermal Enthalpies -870.195126 Eh
Sum of electronic and thermal Free Energies -870.272632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3945 5.5956 -1.4230 7.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1833 -92.7348 -127.2620 -13.6949 1.8907 -0.5310

JOB |

Energies

Energy Value Units
SCF Done: -870.637339121 Eh

Energy Value Units
HF -870.6373391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3944 5.5956 -1.4230 7.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1834 -92.7348 -127.2620 -13.6949 1.8907 -0.5310

JOB |

Energies

Energy Value Units
SCF Done: -870.637339121 Eh

Energy Value Units
HF -870.6373391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3944 5.5956 -1.4230 7.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1834 -92.7348 -127.2620 -13.6949 1.8907 -0.5310

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -870.696419130 Eh

Energy Value Units
HF -870.6964191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3558 5.5603 -1.3812 7.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9447 -92.6330 -126.8683 -13.4843 1.8990 -0.6509

Report data Creative Commons License
This HTML file Creative Commons License