GENERAL INFO

Title: 000102608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81920
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: -618.900454862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2897 -0.5362 1.3693 1.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4928 -84.7651 -85.4686 2.4957 -5.3968 4.4074

JOB |

Energies

Energy Value Units
SCF Done: -618.900444986 Eh
Zero-point correction 0.294268 Eh
Thermal correction to Energy 0.309575 Eh
Thermal correction to Enthalpy 0.310519 Eh
Thermal correction to Gibbs Free Energy 0.251687 Eh
Sum of electronic and zero-point Energies -618.606177 Eh
Sum of electronic and thermal Energies -618.590870 Eh
Sum of electronic and thermal Enthalpies -618.589926 Eh
Sum of electronic and thermal Free Energies -618.648758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3107 0.2057 -1.4368 1.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8178 -83.1384 -86.8507 -1.2687 6.0638 3.6230

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