GENERAL INFO

Title: terbinafine_CONF53_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465115
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: -870.636371205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5151 -2.7161 -0.6165 3.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1622 -107.0010 -124.0714 1.4244 -4.5326 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -870.636371205 Eh
Zero-point correction 0.418898 Eh
Thermal correction to Energy 0.441060 Eh
Thermal correction to Enthalpy 0.442005 Eh
Thermal correction to Gibbs Free Energy 0.364024 Eh
Sum of electronic and zero-point Energies -870.217473 Eh
Sum of electronic and thermal Energies -870.195311 Eh
Sum of electronic and thermal Enthalpies -870.194367 Eh
Sum of electronic and thermal Free Energies -870.272347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5151 -2.7161 -0.6165 3.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1621 -107.0010 -124.0714 1.4244 -4.5326 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -870.636371205 Eh

Energy Value Units
HF -870.6363712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5151 -2.7161 -0.6165 3.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1622 -107.0009 -124.0714 1.4244 -4.5326 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -870.636371205 Eh

Energy Value Units
HF -870.6363712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5151 -2.7161 -0.6165 3.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1622 -107.0009 -124.0714 1.4244 -4.5326 0.0013

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -870.695517612 Eh

Energy Value Units
HF -870.6955176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5235 -2.6820 -0.6339 3.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4198 -107.0901 -123.7215 1.4679 -4.3003 0.0484

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