GENERAL INFO

Title: 000092139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22
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: -583.961546424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0853 -0.3889 -0.0968 0.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2031 -89.1380 -90.4991 -3.6412 2.1561 2.4804

JOB |

Energies

Energy Value Units
SCF Done: -583.961541884 Eh
Zero-point correction 0.324069 Eh
Thermal correction to Energy 0.340644 Eh
Thermal correction to Enthalpy 0.341588 Eh
Thermal correction to Gibbs Free Energy 0.277743 Eh
Sum of electronic and zero-point Energies -583.637473 Eh
Sum of electronic and thermal Energies -583.620898 Eh
Sum of electronic and thermal Enthalpies -583.619954 Eh
Sum of electronic and thermal Free Energies -583.683799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0771 -0.3889 -0.1034 0.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3794 -89.0652 -90.3920 -3.6799 2.1339 2.4172

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