GENERAL INFO

Title: 000159055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96681
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: -465.253638461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3226 -1.0771 -0.1529 3.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9765 -66.3671 -65.5589 3.0289 1.0764 -0.4693

JOB |

Energies

Energy Value Units
SCF Done: -465.253700202 Eh
Zero-point correction 0.236068 Eh
Thermal correction to Energy 0.247170 Eh
Thermal correction to Enthalpy 0.248114 Eh
Thermal correction to Gibbs Free Energy 0.200790 Eh
Sum of electronic and zero-point Energies -465.017632 Eh
Sum of electronic and thermal Energies -465.006530 Eh
Sum of electronic and thermal Enthalpies -465.005586 Eh
Sum of electronic and thermal Free Energies -465.052910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3405 1.0108 -0.2065 3.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3985 -66.1631 -65.6009 2.7037 -1.2958 0.4870

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