GENERAL INFO

Title: 000007453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -464.060413479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7193 -0.5823 -1.4274 1.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3125 -70.6520 -60.6747 1.4948 7.2976 2.6133

JOB |

Energies

Energy Value Units
SCF Done: -464.060399630 Eh
Zero-point correction 0.212766 Eh
Thermal correction to Energy 0.224292 Eh
Thermal correction to Enthalpy 0.225237 Eh
Thermal correction to Gibbs Free Energy 0.175197 Eh
Sum of electronic and zero-point Energies -463.847634 Eh
Sum of electronic and thermal Energies -463.836107 Eh
Sum of electronic and thermal Enthalpies -463.835163 Eh
Sum of electronic and thermal Free Energies -463.885203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7046 -0.6393 -1.4102 1.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2780 -70.3848 -61.1692 1.9117 7.4152 3.0307

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