GENERAL INFO

Title: 000030389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -462.841636792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4345 -0.2513 0.6064 1.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3801 -57.0119 -67.8927 4.3654 -2.3733 -3.0797

JOB |

Energies

Energy Value Units
SCF Done: -462.841603981 Eh
Zero-point correction 0.189908 Eh
Thermal correction to Energy 0.200785 Eh
Thermal correction to Enthalpy 0.201729 Eh
Thermal correction to Gibbs Free Energy 0.152812 Eh
Sum of electronic and zero-point Energies -462.651696 Eh
Sum of electronic and thermal Energies -462.640819 Eh
Sum of electronic and thermal Enthalpies -462.639875 Eh
Sum of electronic and thermal Free Energies -462.688792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4175 0.3714 -0.5848 1.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6796 -56.2393 -68.1082 -3.9837 2.0442 -2.8818

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