GENERAL INFO

Title: 000108533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85920
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: -618.897216035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0874 3.5429 2.2722 5.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5455 -88.3182 -85.1223 16.5960 9.2376 -2.5905

JOB |

Energies

Energy Value Units
SCF Done: -618.897154104 Eh
Zero-point correction 0.294196 Eh
Thermal correction to Energy 0.309474 Eh
Thermal correction to Enthalpy 0.310418 Eh
Thermal correction to Gibbs Free Energy 0.251061 Eh
Sum of electronic and zero-point Energies -618.602959 Eh
Sum of electronic and thermal Energies -618.587680 Eh
Sum of electronic and thermal Enthalpies -618.586736 Eh
Sum of electronic and thermal Free Energies -618.646093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0321 -2.2376 -3.6120 5.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4107 -86.1981 -87.7185 -11.2705 -15.7565 -3.2309

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