GENERAL INFO

Title: 000095601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -621.057583204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1618 -1.6940 2.1365 2.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3173 -93.3276 -95.7589 2.6836 -4.2463 4.2467

JOB |

Energies

Energy Value Units
SCF Done: -621.057572755 Eh
Zero-point correction 0.326093 Eh
Thermal correction to Energy 0.341730 Eh
Thermal correction to Enthalpy 0.342674 Eh
Thermal correction to Gibbs Free Energy 0.283891 Eh
Sum of electronic and zero-point Energies -620.731480 Eh
Sum of electronic and thermal Energies -620.715843 Eh
Sum of electronic and thermal Enthalpies -620.714899 Eh
Sum of electronic and thermal Free Energies -620.773682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1835 1.6852 2.1315 2.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2529 -93.0780 -95.7804 2.6962 4.1661 -4.1077

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