GENERAL INFO

Title: 000256743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162340
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: -461.646481245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2049 0.6723 -0.8482 1.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9852 -61.0465 -68.6403 -0.5276 -1.4060 1.1219

JOB |

Energies

Energy Value Units
SCF Done: -461.646474553 Eh
Zero-point correction 0.171340 Eh
Thermal correction to Energy 0.179942 Eh
Thermal correction to Enthalpy 0.180886 Eh
Thermal correction to Gibbs Free Energy 0.137779 Eh
Sum of electronic and zero-point Energies -461.475134 Eh
Sum of electronic and thermal Energies -461.466533 Eh
Sum of electronic and thermal Enthalpies -461.465588 Eh
Sum of electronic and thermal Free Energies -461.508696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2048 0.6834 0.8399 1.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0577 -60.9635 -68.8357 0.3442 -0.9342 -0.8438

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