GENERAL INFO

Title: 000051365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -695.798207146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0587 0.0058 -0.0004 0.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8668 -93.3304 -113.1918 0.5081 0.0157 -0.2150

JOB |

Energies

Energy Value Units
SCF Done: -695.798212352 Eh
Zero-point correction 0.300228 Eh
Thermal correction to Energy 0.316826 Eh
Thermal correction to Enthalpy 0.317771 Eh
Thermal correction to Gibbs Free Energy 0.256597 Eh
Sum of electronic and zero-point Energies -695.497984 Eh
Sum of electronic and thermal Energies -695.481386 Eh
Sum of electronic and thermal Enthalpies -695.480442 Eh
Sum of electronic and thermal Free Energies -695.541616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0587 0.0065 0.0004 0.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8528 -93.3399 -113.1941 -0.4900 0.0140 0.0022

Report data Creative Commons License
This HTML file Creative Commons License