GENERAL INFO

Title: 000085617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54128
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: -461.884919394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7405 -1.1509 1.0297 1.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6124 -62.2417 -61.0186 3.0080 -2.9888 1.0831

JOB |

Energies

Energy Value Units
SCF Done: -461.884902391 Eh
Zero-point correction 0.184140 Eh
Thermal correction to Energy 0.193706 Eh
Thermal correction to Enthalpy 0.194650 Eh
Thermal correction to Gibbs Free Energy 0.148203 Eh
Sum of electronic and zero-point Energies -461.700762 Eh
Sum of electronic and thermal Energies -461.691197 Eh
Sum of electronic and thermal Enthalpies -461.690253 Eh
Sum of electronic and thermal Free Energies -461.736699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7309 -1.2493 -0.9152 1.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6530 -62.5293 -60.7483 -3.0730 -2.9293 -0.9607

Report data Creative Commons License
This HTML file Creative Commons License