GENERAL INFO

Title: 000239097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.248185162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7349 -3.2295 -0.5140 4.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4098 -70.4267 -67.4897 10.0554 1.3842 -0.0441

JOB |

Energies

Energy Value Units
SCF Done: -465.248199659 Eh
Zero-point correction 0.235453 Eh
Thermal correction to Energy 0.247213 Eh
Thermal correction to Enthalpy 0.248157 Eh
Thermal correction to Gibbs Free Energy 0.198519 Eh
Sum of electronic and zero-point Energies -465.012747 Eh
Sum of electronic and thermal Energies -465.000986 Eh
Sum of electronic and thermal Enthalpies -465.000042 Eh
Sum of electronic and thermal Free Energies -465.049680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6051 -3.4009 -0.2874 4.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1815 -71.4713 -67.4724 10.6783 0.7041 0.2318

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