GENERAL INFO

Title: 000263666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O
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: -461.648420777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1909 -2.3830 1.7065 3.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9051 -67.9327 -64.0646 -3.6082 4.1494 -0.8005

JOB |

Energies

Energy Value Units
SCF Done: -461.648414490 Eh
Zero-point correction 0.167948 Eh
Thermal correction to Energy 0.178129 Eh
Thermal correction to Enthalpy 0.179073 Eh
Thermal correction to Gibbs Free Energy 0.131894 Eh
Sum of electronic and zero-point Energies -461.480466 Eh
Sum of electronic and thermal Energies -461.470286 Eh
Sum of electronic and thermal Enthalpies -461.469342 Eh
Sum of electronic and thermal Free Energies -461.516520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1239 -2.9308 0.3950 3.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4727 -65.3508 -66.8023 4.9384 0.4704 2.4034

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