GENERAL INFO

Title: 000233661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.029322074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0633 0.7522 -1.5770 1.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3800 -95.3574 -96.0837 1.6559 -2.4950 2.7477

JOB |

Energies

Energy Value Units
SCF Done: -695.029313255 Eh
Zero-point correction 0.306416 Eh
Thermal correction to Energy 0.323839 Eh
Thermal correction to Enthalpy 0.324783 Eh
Thermal correction to Gibbs Free Energy 0.258533 Eh
Sum of electronic and zero-point Energies -694.722897 Eh
Sum of electronic and thermal Energies -694.705475 Eh
Sum of electronic and thermal Enthalpies -694.704530 Eh
Sum of electronic and thermal Free Energies -694.770780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1767 1.0741 1.3688 1.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7510 -96.5593 -94.5136 -2.4284 -2.2836 -2.4918

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