GENERAL INFO

Title: 000091103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -465.219059559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2539 -2.6288 -0.7037 2.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6179 -72.4760 -68.3537 2.3146 3.5244 1.1368

JOB |

Energies

Energy Value Units
SCF Done: -465.219034301 Eh
Zero-point correction 0.232074 Eh
Thermal correction to Energy 0.245576 Eh
Thermal correction to Enthalpy 0.246520 Eh
Thermal correction to Gibbs Free Energy 0.190711 Eh
Sum of electronic and zero-point Energies -464.986960 Eh
Sum of electronic and thermal Energies -464.973458 Eh
Sum of electronic and thermal Enthalpies -464.972514 Eh
Sum of electronic and thermal Free Energies -465.028323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1132 2.7497 0.4192 2.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9436 -72.2745 -68.8707 -1.9784 -2.6939 1.6950

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