GENERAL INFO

Title: 000273566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O2
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: -501.133366323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0106 -4.8483 1.4370 5.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8995 -74.3121 -65.2868 0.5732 0.2788 2.5613

JOB |

Energies

Energy Value Units
SCF Done: -501.133359222 Eh
Zero-point correction 0.211225 Eh
Thermal correction to Energy 0.222700 Eh
Thermal correction to Enthalpy 0.223645 Eh
Thermal correction to Gibbs Free Energy 0.174752 Eh
Sum of electronic and zero-point Energies -500.922134 Eh
Sum of electronic and thermal Energies -500.910659 Eh
Sum of electronic and thermal Enthalpies -500.909715 Eh
Sum of electronic and thermal Free Energies -500.958607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9466 -5.0545 -0.3834 5.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9293 -75.3632 -64.5373 -0.6770 0.3474 -0.1048

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