GENERAL INFO

Title: /Gas_Opt/wB97XD/CC CC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17951
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 7 H 12 O 3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -499.641728548 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1344 4.7138 0.7161 6.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4642 -62.7838 -58.0531 -9.9150 -2.1023 0.3249

JOB |

Energies

Energy Value Units
SCF Done: -499.641728548 Eh
Zero-point correction 0.190299 Eh
Thermal correction to Energy 0.200349 Eh
Thermal correction to Enthalpy 0.201293 Eh
Thermal correction to Gibbs Free Energy 0.153920 Eh
Sum of electronic and zero-point Energies -499.451429 Eh
Sum of electronic and thermal Energies -499.441380 Eh
Sum of electronic and thermal Enthalpies -499.440436 Eh
Sum of electronic and thermal Free Energies -499.487809 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6955 4.1473 0.5953 5.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4332 -62.4200 -58.2120 -8.2651 -1.7057 0.2898

Report data Creative Commons License
This HTML file Creative Commons License