GENERAL INFO

Title: sm4-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C9H13FNO2
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: -655.342712833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1181 -6.9676 0.5365 9.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7468 -63.4421 -63.3319 -14.5115 -5.1967 6.7581

JOB |

Energies

Energy Value Units
SCF Done: -655.342712833 Eh
Zero-point correction 0.214307 Eh
Thermal correction to Energy 0.228753 Eh
Thermal correction to Enthalpy 0.229697 Eh
Thermal correction to Gibbs Free Energy 0.170788 Eh
Sum of electronic and zero-point Energies -655.128405 Eh
Sum of electronic and thermal Energies -655.113960 Eh
Sum of electronic and thermal Enthalpies -655.113016 Eh
Sum of electronic and thermal Free Energies -655.171925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1181 -6.9677 0.5365 9.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7468 -63.4421 -63.3319 -14.5115 -5.1967 6.7581

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