GENERAL INFO

Title: /Gas_Opt/M06_2X/CC CC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17979
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 7 H 12 O 3
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -499.584668993 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1702 4.7156 0.7147 6.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7748 -63.1932 -58.5017 -9.8648 -2.1118 0.3400

JOB |

Energies

Energy Value Units
SCF Done: -499.584668993 Eh
Zero-point correction 0.189764 Eh
Thermal correction to Energy 0.200047 Eh
Thermal correction to Enthalpy 0.200992 Eh
Thermal correction to Gibbs Free Energy 0.152499 Eh
Sum of electronic and zero-point Energies -499.394905 Eh
Sum of electronic and thermal Energies -499.384622 Eh
Sum of electronic and thermal Enthalpies -499.383677 Eh
Sum of electronic and thermal Free Energies -499.432170 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6518 4.1401 0.5685 5.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5762 -62.7867 -58.6274 -8.0982 -1.5577 0.2663

Report data Creative Commons License
This HTML file Creative Commons License