GENERAL INFO

Title: 000021957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -461.906925146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4064 -1.3822 -0.7693 5.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0036 -59.2097 -57.9190 3.0379 2.1102 0.2437

JOB |

Energies

Energy Value Units
SCF Done: -461.906934542 Eh
Zero-point correction 0.186674 Eh
Thermal correction to Energy 0.195738 Eh
Thermal correction to Enthalpy 0.196682 Eh
Thermal correction to Gibbs Free Energy 0.152138 Eh
Sum of electronic and zero-point Energies -461.720260 Eh
Sum of electronic and thermal Energies -461.711197 Eh
Sum of electronic and thermal Enthalpies -461.710252 Eh
Sum of electronic and thermal Free Energies -461.754797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3984 1.4597 -0.6792 5.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5425 -59.1957 -57.9666 3.3237 -1.9846 -0.3083

Report data Creative Commons License
This HTML file Creative Commons License