GENERAL INFO

Title: 000272639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
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: -539.168337297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1968 -69.8108 -75.3559 -2.0510 -6.1708 -6.5188

JOB |

Energies

Energy Value Units
SCF Done: -539.168244394 Eh
Zero-point correction 0.218034 Eh
Thermal correction to Energy 0.228926 Eh
Thermal correction to Enthalpy 0.229870 Eh
Thermal correction to Gibbs Free Energy 0.182844 Eh
Sum of electronic and zero-point Energies -538.950211 Eh
Sum of electronic and thermal Energies -538.939318 Eh
Sum of electronic and thermal Enthalpies -538.938374 Eh
Sum of electronic and thermal Free Energies -538.985401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3440 -69.0803 -76.9410 -1.1009 -5.3475 -6.4196

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