GENERAL INFO

Title: 000271880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O
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: -462.863792959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3281 0.6880 1.3687 2.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5083 -61.0370 -68.1038 -3.7551 -8.0516 -2.7451

JOB |

Energies

Energy Value Units
SCF Done: -462.863803671 Eh
Zero-point correction 0.193686 Eh
Thermal correction to Energy 0.203144 Eh
Thermal correction to Enthalpy 0.204088 Eh
Thermal correction to Gibbs Free Energy 0.159028 Eh
Sum of electronic and zero-point Energies -462.670118 Eh
Sum of electronic and thermal Energies -462.660660 Eh
Sum of electronic and thermal Enthalpies -462.659715 Eh
Sum of electronic and thermal Free Energies -462.704775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2780 0.6668 -1.4260 2.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4730 -60.8603 -68.7407 3.3794 -7.7407 2.7181

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