GENERAL INFO

Title: 000188049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118103
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: -695.782784703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7776 -0.0560 -0.0002 0.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1552 -95.9782 -114.3816 -0.0020 -0.0029 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -695.782784636 Eh
Zero-point correction 0.301329 Eh
Thermal correction to Energy 0.316797 Eh
Thermal correction to Enthalpy 0.317741 Eh
Thermal correction to Gibbs Free Energy 0.259339 Eh
Sum of electronic and zero-point Energies -695.481456 Eh
Sum of electronic and thermal Energies -695.465988 Eh
Sum of electronic and thermal Enthalpies -695.465043 Eh
Sum of electronic and thermal Free Energies -695.523445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7776 -0.0562 0.0000 0.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4664 -95.9782 -114.3817 -0.0091 0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License