GENERAL INFO

Title: 000021532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -621.291215022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9109 -0.8318 0.4269 1.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5986 -89.1528 -88.8468 -5.8343 0.3757 -2.9860

JOB |

Energies

Energy Value Units
SCF Done: -621.291218972 Eh
Zero-point correction 0.338332 Eh
Thermal correction to Energy 0.355174 Eh
Thermal correction to Enthalpy 0.356118 Eh
Thermal correction to Gibbs Free Energy 0.293271 Eh
Sum of electronic and zero-point Energies -620.952887 Eh
Sum of electronic and thermal Energies -620.936045 Eh
Sum of electronic and thermal Enthalpies -620.935101 Eh
Sum of electronic and thermal Free Energies -620.997948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9043 0.8957 -0.2893 1.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6059 -88.1379 -89.7829 5.8856 0.5427 -2.8986

Report data Creative Commons License
This HTML file Creative Commons License