GENERAL INFO

Title: 000086114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.753853401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5132 -0.8199 0.9627 1.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7575 -88.7415 -86.0133 0.3131 -1.9198 2.2409

JOB |

Energies

Energy Value Units
SCF Done: -581.753786072 Eh
Zero-point correction 0.295854 Eh
Thermal correction to Energy 0.311072 Eh
Thermal correction to Enthalpy 0.312017 Eh
Thermal correction to Gibbs Free Energy 0.255028 Eh
Sum of electronic and zero-point Energies -581.457932 Eh
Sum of electronic and thermal Energies -581.442714 Eh
Sum of electronic and thermal Enthalpies -581.441769 Eh
Sum of electronic and thermal Free Energies -581.498758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4601 0.8674 0.9476 1.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8767 -88.7298 -85.9413 0.9897 2.0170 -2.0673

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