GENERAL INFO

Title: 000020735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18
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: -619.637792790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4203 0.0000 0.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1788 -90.1080 -88.1138 0.0002 -3.4191 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -619.637836626 Eh
Zero-point correction 0.289201 Eh
Thermal correction to Energy 0.303926 Eh
Thermal correction to Enthalpy 0.304871 Eh
Thermal correction to Gibbs Free Energy 0.246270 Eh
Sum of electronic and zero-point Energies -619.348636 Eh
Sum of electronic and thermal Energies -619.333910 Eh
Sum of electronic and thermal Enthalpies -619.332966 Eh
Sum of electronic and thermal Free Energies -619.391567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4199 0.0000 0.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2009 -90.1871 -90.0913 -0.0002 -5.6220 0.0000

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