GENERAL INFO

Title: mandestrobin_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233718
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23NO3
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1018.62919133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9287 -0.1026 1.8234 2.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5082 -133.2111 -132.4641 0.8235 5.7730 4.8196

JOB |

Energies

Energy Value Units
SCF Done: -1018.62919133 Eh
Zero-point correction 0.384385 Eh
Thermal correction to Energy 0.408039 Eh
Thermal correction to Enthalpy 0.408984 Eh
Thermal correction to Gibbs Free Energy 0.328052 Eh
Sum of electronic and zero-point Energies -1018.244807 Eh
Sum of electronic and thermal Energies -1018.221152 Eh
Sum of electronic and thermal Enthalpies -1018.220208 Eh
Sum of electronic and thermal Free Energies -1018.301140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9287 -0.1026 1.8234 2.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5081 -133.2111 -132.4641 0.8235 5.7730 4.8196

JOB |

Energies

Energy Value Units
SCF Done: -1018.62919133 Eh

Energy Value Units
HF -1018.6291913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9287 -0.1026 1.8234 2.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5082 -133.2111 -132.4641 0.8235 5.7730 4.8196

JOB |

Energies

Energy Value Units
SCF Done: -1018.62919133 Eh

Energy Value Units
HF -1018.6291913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9287 -0.1026 1.8234 2.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5082 -133.2111 -132.4641 0.8235 5.7730 4.8196

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1018.69906064 Eh

Energy Value Units
HF -1018.6990606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9850 -0.0824 1.8260 2.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7656 -133.1532 -132.5402 1.1240 5.7727 4.8900

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