GENERAL INFO

Title: 000296921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189362
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: -501.164699934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0004 -0.2687 1.1531 1.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9488 -64.9552 -71.3200 -1.0789 4.0231 0.1151

JOB |

Energies

Energy Value Units
SCF Done: -501.164615054 Eh
Zero-point correction 0.214815 Eh
Thermal correction to Energy 0.224996 Eh
Thermal correction to Enthalpy 0.225940 Eh
Thermal correction to Gibbs Free Energy 0.178817 Eh
Sum of electronic and zero-point Energies -500.949800 Eh
Sum of electronic and thermal Energies -500.939619 Eh
Sum of electronic and thermal Enthalpies -500.938675 Eh
Sum of electronic and thermal Free Energies -500.985798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9887 -0.5553 -1.0561 1.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8564 -65.3598 -70.8908 1.7751 3.6805 -1.5092

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