GENERAL INFO

Title: 000027061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -463.999268968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7460 0.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1279 -65.0838 -65.7457 0.0764 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -463.999280910 Eh
Zero-point correction 0.213930 Eh
Thermal correction to Energy 0.224418 Eh
Thermal correction to Enthalpy 0.225362 Eh
Thermal correction to Gibbs Free Energy 0.175932 Eh
Sum of electronic and zero-point Energies -463.785351 Eh
Sum of electronic and thermal Energies -463.774863 Eh
Sum of electronic and thermal Enthalpies -463.773918 Eh
Sum of electronic and thermal Free Energies -463.823349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7461 0.0000 0.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1466 -65.7487 -65.0638 0.0000 0.3552 0.0000

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