GENERAL INFO

Title: 000298801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187217
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: -462.865057818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9071 -1.3207 -0.1724 1.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1564 -67.2288 -64.7039 -5.9356 -0.1348 1.6896

JOB |

Energies

Energy Value Units
SCF Done: -462.865103178 Eh
Zero-point correction 0.193335 Eh
Thermal correction to Energy 0.203061 Eh
Thermal correction to Enthalpy 0.204005 Eh
Thermal correction to Gibbs Free Energy 0.158339 Eh
Sum of electronic and zero-point Energies -462.671769 Eh
Sum of electronic and thermal Energies -462.662042 Eh
Sum of electronic and thermal Enthalpies -462.661098 Eh
Sum of electronic and thermal Free Energies -462.706764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0135 1.2480 0.1070 1.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9646 -65.9308 -64.6990 5.9109 0.0489 2.1429

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