GENERAL INFO

Title: 000012580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -424.809805458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6459 1.5730 0.0198 1.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7611 -54.0502 -64.3137 7.3066 1.2559 0.9423

JOB |

Energies

Energy Value Units
SCF Done: -424.809804325 Eh
Zero-point correction 0.185415 Eh
Thermal correction to Energy 0.195512 Eh
Thermal correction to Enthalpy 0.196457 Eh
Thermal correction to Gibbs Free Energy 0.149403 Eh
Sum of electronic and zero-point Energies -424.624389 Eh
Sum of electronic and thermal Energies -424.614292 Eh
Sum of electronic and thermal Enthalpies -424.613348 Eh
Sum of electronic and thermal Free Energies -424.660401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6350 -1.5773 0.0301 1.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7869 -54.2036 -64.3195 7.5120 -1.2766 -0.9097

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