GENERAL INFO

Title: 000139734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -622.048158332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3163 0.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6033 -93.7076 -100.3406 0.0005 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -622.048158331 Eh
Zero-point correction 0.338612 Eh
Thermal correction to Energy 0.352585 Eh
Thermal correction to Enthalpy 0.353529 Eh
Thermal correction to Gibbs Free Energy 0.298620 Eh
Sum of electronic and zero-point Energies -621.709546 Eh
Sum of electronic and thermal Energies -621.695574 Eh
Sum of electronic and thermal Enthalpies -621.694629 Eh
Sum of electronic and thermal Free Energies -621.749538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3163 0.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6033 -93.7076 -100.3659 -0.0005 -0.0001 0.0002

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