GENERAL INFO

Title: 000112492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 1
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: -427.148157022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5222 1.5826 0.9198 1.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1398 -64.3872 -59.8041 11.8180 4.8787 0.3180

JOB |

Energies

Energy Value Units
SCF Done: -427.148154108 Eh
Zero-point correction 0.226766 Eh
Thermal correction to Energy 0.239655 Eh
Thermal correction to Enthalpy 0.240599 Eh
Thermal correction to Gibbs Free Energy 0.186116 Eh
Sum of electronic and zero-point Energies -426.921388 Eh
Sum of electronic and thermal Energies -426.908499 Eh
Sum of electronic and thermal Enthalpies -426.907555 Eh
Sum of electronic and thermal Free Energies -426.962038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5254 1.6189 0.8522 1.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2471 -64.3641 -59.9160 12.1412 4.3557 0.4074

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