GENERAL INFO

Title: 000296895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189394
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: -501.166865573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7441 1.1721 -0.8304 1.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9566 -69.4844 -67.3873 2.5984 -0.1428 3.4666

JOB |

Energies

Energy Value Units
SCF Done: -501.166887289 Eh
Zero-point correction 0.214541 Eh
Thermal correction to Energy 0.224719 Eh
Thermal correction to Enthalpy 0.225664 Eh
Thermal correction to Gibbs Free Energy 0.178948 Eh
Sum of electronic and zero-point Energies -500.952346 Eh
Sum of electronic and thermal Energies -500.942168 Eh
Sum of electronic and thermal Enthalpies -500.941224 Eh
Sum of electronic and thermal Free Energies -500.987940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6239 1.3144 -0.7072 1.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5375 -70.6994 -66.6463 1.8052 0.4697 3.1502

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