GENERAL INFO

Title: sm4-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H9FNO2
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: -424.342977230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3508 -1.2129 0.9423 10.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.6896 -36.9326 -31.2460 -0.0091 -7.7080 1.3538

JOB |

Energies

Energy Value Units
SCF Done: -424.342977230 Eh
Zero-point correction 0.131319 Eh
Thermal correction to Energy 0.141423 Eh
Thermal correction to Enthalpy 0.142367 Eh
Thermal correction to Gibbs Free Energy 0.095227 Eh
Sum of electronic and zero-point Energies -424.211658 Eh
Sum of electronic and thermal Energies -424.201555 Eh
Sum of electronic and thermal Enthalpies -424.200610 Eh
Sum of electronic and thermal Free Energies -424.247750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3508 -1.2129 0.9423 10.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.6896 -36.9326 -31.2460 -0.0091 -7.7080 1.3538

Report data Creative Commons License
This HTML file Creative Commons License