GENERAL INFO

Title: 000144129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77444
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: -461.788204940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0378 -0.0178 3.3814 4.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2258 -55.5912 -65.0263 -0.0278 5.7223 0.0491

JOB |

Energies

Energy Value Units
SCF Done: -461.788200362 Eh
Zero-point correction 0.182913 Eh
Thermal correction to Energy 0.192845 Eh
Thermal correction to Enthalpy 0.193789 Eh
Thermal correction to Gibbs Free Energy 0.148098 Eh
Sum of electronic and zero-point Energies -461.605287 Eh
Sum of electronic and thermal Energies -461.595356 Eh
Sum of electronic and thermal Enthalpies -461.594411 Eh
Sum of electronic and thermal Free Energies -461.640103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9637 0.0017 3.4468 4.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1587 -55.5910 -65.4556 0.0031 5.7735 -0.0033

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