GENERAL INFO

Title: 000034718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.334026374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2081 -2.5776 0.7222 2.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3890 -67.7648 -68.9892 5.6484 1.9011 0.0311

JOB |

Energies

Energy Value Units
SCF Done: -502.333998000 Eh
Zero-point correction 0.237458 Eh
Thermal correction to Energy 0.248163 Eh
Thermal correction to Enthalpy 0.249107 Eh
Thermal correction to Gibbs Free Energy 0.201349 Eh
Sum of electronic and zero-point Energies -502.096540 Eh
Sum of electronic and thermal Energies -502.085835 Eh
Sum of electronic and thermal Enthalpies -502.084891 Eh
Sum of electronic and thermal Free Energies -502.132649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2268 2.5000 0.9531 2.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4160 -67.7845 -68.9790 5.7088 -1.4713 -0.0335

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