GENERAL INFO

Title: 000108318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -699.813726359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6567 1.1423 1.1446 1.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3612 -104.2073 -103.6125 2.6471 2.5618 -4.1125

JOB |

Energies

Energy Value Units
SCF Done: -699.813718224 Eh
Zero-point correction 0.393702 Eh
Thermal correction to Energy 0.415172 Eh
Thermal correction to Enthalpy 0.416116 Eh
Thermal correction to Gibbs Free Energy 0.339150 Eh
Sum of electronic and zero-point Energies -699.420017 Eh
Sum of electronic and thermal Energies -699.398546 Eh
Sum of electronic and thermal Enthalpies -699.397602 Eh
Sum of electronic and thermal Free Energies -699.474568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6538 0.9651 -1.2990 1.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3103 -102.9853 -104.8486 -2.3352 2.9854 4.0220

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