GENERAL INFO

Title: 000138392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -383.310045028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1852 -1.5715 1.1599 1.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0234 -51.1439 -46.1502 -3.1710 2.1177 1.4301

JOB |

Energies

Energy Value Units
SCF Done: -383.310032026 Eh
Zero-point correction 0.126041 Eh
Thermal correction to Energy 0.134396 Eh
Thermal correction to Enthalpy 0.135340 Eh
Thermal correction to Gibbs Free Energy 0.092629 Eh
Sum of electronic and zero-point Energies -383.183991 Eh
Sum of electronic and thermal Energies -383.175636 Eh
Sum of electronic and thermal Enthalpies -383.174692 Eh
Sum of electronic and thermal Free Energies -383.217403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1990 -1.8262 0.6886 1.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0342 -51.3738 -45.7276 -3.5104 1.0662 -0.1723

Report data Creative Commons License
This HTML file Creative Commons License