GENERAL INFO

Title: 000102563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 1
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: -622.225422005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8427 1.5017 0.9353 1.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3747 -93.0065 -94.7510 -9.0492 -3.3785 -4.9622

JOB |

Energies

Energy Value Units
SCF Done: -622.225297894 Eh
Zero-point correction 0.348031 Eh
Thermal correction to Energy 0.364564 Eh
Thermal correction to Enthalpy 0.365509 Eh
Thermal correction to Gibbs Free Energy 0.302909 Eh
Sum of electronic and zero-point Energies -621.877266 Eh
Sum of electronic and thermal Energies -621.860734 Eh
Sum of electronic and thermal Enthalpies -621.859789 Eh
Sum of electronic and thermal Free Energies -621.922389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8165 1.3363 1.1787 1.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8618 -91.9580 -96.3021 -8.4911 -4.7248 -4.4035

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