GENERAL INFO

Title: 000220536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133368
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: -461.646415765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8993 -1.5699 0.2853 3.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1999 -53.8868 -68.5108 2.4962 -2.4698 0.3918

JOB |

Energies

Energy Value Units
SCF Done: -461.646402618 Eh
Zero-point correction 0.167556 Eh
Thermal correction to Energy 0.177858 Eh
Thermal correction to Enthalpy 0.178802 Eh
Thermal correction to Gibbs Free Energy 0.131116 Eh
Sum of electronic and zero-point Energies -461.478847 Eh
Sum of electronic and thermal Energies -461.468545 Eh
Sum of electronic and thermal Enthalpies -461.467600 Eh
Sum of electronic and thermal Free Energies -461.515286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6999 3.2212 0.2927 3.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5163 -62.8865 -68.4235 5.3444 1.1461 -1.5542

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