GENERAL INFO

Title: sm4-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H15FNO3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -769.845959940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1185 -10.0538 0.0146 10.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3176 -47.6443 -80.3748 -30.0337 10.0850 0.8756

JOB |

Energies

Energy Value Units
SCF Done: -769.845959940 Eh
Zero-point correction 0.246691 Eh
Thermal correction to Energy 0.263578 Eh
Thermal correction to Enthalpy 0.264522 Eh
Thermal correction to Gibbs Free Energy 0.200030 Eh
Sum of electronic and zero-point Energies -769.599269 Eh
Sum of electronic and thermal Energies -769.582382 Eh
Sum of electronic and thermal Enthalpies -769.581438 Eh
Sum of electronic and thermal Free Energies -769.645930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1185 -10.0538 0.0146 10.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3176 -47.6443 -80.3748 -30.0337 10.0850 0.8756

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