GENERAL INFO

Title: 000137688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 1
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: -386.755650999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7132 -0.0028 0.0010 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7368 -51.8376 -52.7347 -0.1401 0.0060 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -386.755642590 Eh
Zero-point correction 0.183496 Eh
Thermal correction to Energy 0.191137 Eh
Thermal correction to Enthalpy 0.192081 Eh
Thermal correction to Gibbs Free Energy 0.151282 Eh
Sum of electronic and zero-point Energies -386.572146 Eh
Sum of electronic and thermal Energies -386.564505 Eh
Sum of electronic and thermal Enthalpies -386.563561 Eh
Sum of electronic and thermal Free Energies -386.604361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7127 0.0565 -0.0008 3.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0279 -51.8369 -52.7347 0.0849 -0.0012 -0.0022

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