GENERAL INFO

Title: 000092182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 1
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: -461.631666534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5792 1.8001 -1.8621 2.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4671 -59.7853 -68.0838 4.9415 -5.4665 4.0595

JOB |

Energies

Energy Value Units
SCF Done: -461.631693498 Eh
Zero-point correction 0.171311 Eh
Thermal correction to Energy 0.179690 Eh
Thermal correction to Enthalpy 0.180635 Eh
Thermal correction to Gibbs Free Energy 0.138045 Eh
Sum of electronic and zero-point Energies -461.460382 Eh
Sum of electronic and thermal Energies -461.452003 Eh
Sum of electronic and thermal Enthalpies -461.451059 Eh
Sum of electronic and thermal Free Energies -461.493648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5263 1.7907 -1.8868 2.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1110 -60.0673 -68.1700 4.7514 -5.2904 4.1494

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