GENERAL INFO

Title: 000010050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7877
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: -465.253670567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3202 -1.0822 0.1638 3.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9649 -66.3683 -65.5688 3.0394 -1.1070 0.4804

JOB |

Energies

Energy Value Units
SCF Done: -465.253700452 Eh
Zero-point correction 0.236066 Eh
Thermal correction to Energy 0.247164 Eh
Thermal correction to Enthalpy 0.248108 Eh
Thermal correction to Gibbs Free Energy 0.200795 Eh
Sum of electronic and zero-point Energies -465.017635 Eh
Sum of electronic and thermal Energies -465.006536 Eh
Sum of electronic and thermal Enthalpies -465.005592 Eh
Sum of electronic and thermal Free Energies -465.052905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3400 1.0117 -0.2065 3.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3971 -66.1648 -65.6013 -2.7072 1.2964 0.4881

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