GENERAL INFO

Title: 000113458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 2
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: -618.901490530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6480 -1.2315 1.7091 2.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4289 -84.8442 -88.1668 -5.9819 3.9600 4.2909

JOB |

Energies

Energy Value Units
SCF Done: -618.901298642 Eh
Zero-point correction 0.295152 Eh
Thermal correction to Energy 0.310040 Eh
Thermal correction to Enthalpy 0.310984 Eh
Thermal correction to Gibbs Free Energy 0.252266 Eh
Sum of electronic and zero-point Energies -618.606147 Eh
Sum of electronic and thermal Energies -618.591259 Eh
Sum of electronic and thermal Enthalpies -618.590315 Eh
Sum of electronic and thermal Free Energies -618.649033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8118 1.0339 1.6730 2.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4628 -84.5967 -87.4925 1.7186 7.5589 -3.4619

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