GENERAL INFO

Title: 000287193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185009
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: -462.838342251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5966 0.7419 0.4569 3.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5194 -61.2531 -62.9387 0.1507 -2.7427 -0.0880

JOB |

Energies

Energy Value Units
SCF Done: -462.838218515 Eh
Zero-point correction 0.195756 Eh
Thermal correction to Energy 0.203695 Eh
Thermal correction to Enthalpy 0.204639 Eh
Thermal correction to Gibbs Free Energy 0.163354 Eh
Sum of electronic and zero-point Energies -462.642462 Eh
Sum of electronic and thermal Energies -462.634524 Eh
Sum of electronic and thermal Enthalpies -462.633579 Eh
Sum of electronic and thermal Free Energies -462.674865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5398 -0.7666 0.7601 3.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0597 -61.2986 -63.4677 -0.0329 3.7436 0.0883

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