GENERAL INFO

Title: 000083081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52051
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: -619.647089824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4242 0.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2933 -96.1110 -92.4416 0.3234 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -619.647121998 Eh
Zero-point correction 0.288898 Eh
Thermal correction to Energy 0.304060 Eh
Thermal correction to Enthalpy 0.305004 Eh
Thermal correction to Gibbs Free Energy 0.246173 Eh
Sum of electronic and zero-point Energies -619.358224 Eh
Sum of electronic and thermal Energies -619.343062 Eh
Sum of electronic and thermal Enthalpies -619.342118 Eh
Sum of electronic and thermal Free Energies -619.400949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4240 0.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3421 -96.0613 -92.4672 0.7001 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License