GENERAL INFO

Title: 000216930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O2
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: -618.898110892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8388 -0.6117 1.2858 1.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4935 -85.7322 -90.5395 1.7743 -5.0528 3.4476

JOB |

Energies

Energy Value Units
SCF Done: -618.898162498 Eh
Zero-point correction 0.298359 Eh
Thermal correction to Energy 0.311784 Eh
Thermal correction to Enthalpy 0.312728 Eh
Thermal correction to Gibbs Free Energy 0.257553 Eh
Sum of electronic and zero-point Energies -618.599803 Eh
Sum of electronic and thermal Energies -618.586379 Eh
Sum of electronic and thermal Enthalpies -618.585434 Eh
Sum of electronic and thermal Free Energies -618.640610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8059 0.8847 -1.1401 1.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2264 -87.4599 -89.0830 -2.7100 4.4312 4.2451

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