GENERAL INFO

Title: 000007147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3035
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: -424.802265289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6160 1.3013 0.3897 2.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1637 -61.3860 -61.4059 -1.8210 -2.4363 -4.8066

JOB |

Energies

Energy Value Units
SCF Done: -424.802271660 Eh
Zero-point correction 0.185644 Eh
Thermal correction to Energy 0.195568 Eh
Thermal correction to Enthalpy 0.196513 Eh
Thermal correction to Gibbs Free Energy 0.150137 Eh
Sum of electronic and zero-point Energies -424.616628 Eh
Sum of electronic and thermal Energies -424.606703 Eh
Sum of electronic and thermal Enthalpies -424.605759 Eh
Sum of electronic and thermal Free Energies -424.652134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6009 1.3203 0.3882 2.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5620 -61.6128 -61.3064 -1.9292 -2.2775 -4.8450

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