GENERAL INFO

Title: 000287348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184895
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: -501.155102067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2552 0.0000 -1.1969 2.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5389 -67.2298 -70.4480 0.0018 4.4705 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -501.155100328 Eh
Zero-point correction 0.213353 Eh
Thermal correction to Energy 0.224388 Eh
Thermal correction to Enthalpy 0.225332 Eh
Thermal correction to Gibbs Free Energy 0.175626 Eh
Sum of electronic and zero-point Energies -500.941747 Eh
Sum of electronic and thermal Energies -500.930712 Eh
Sum of electronic and thermal Enthalpies -500.929768 Eh
Sum of electronic and thermal Free Energies -500.979475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2510 -0.0001 -1.2048 2.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7150 -67.2298 -70.4998 0.0019 -4.5212 -0.0006

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