GENERAL INFO

Title: 000137763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20
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: -696.940639584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2907 0.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6992 -118.8235 -98.7746 -0.0030 0.0000 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -696.940639584 Eh
Zero-point correction 0.325647 Eh
Thermal correction to Energy 0.340451 Eh
Thermal correction to Enthalpy 0.341395 Eh
Thermal correction to Gibbs Free Energy 0.284815 Eh
Sum of electronic and zero-point Energies -696.614992 Eh
Sum of electronic and thermal Energies -696.600188 Eh
Sum of electronic and thermal Enthalpies -696.599244 Eh
Sum of electronic and thermal Free Energies -696.655825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.2907 0.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6993 -118.8235 -98.7783 0.0002 0.0000 -0.0015

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