GENERAL INFO

Title: 000144631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77074
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: -696.905586574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0063 0.0085 -0.0309 1.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8196 -101.8368 -109.7978 0.0572 -0.1962 2.4588

JOB |

Energies

Energy Value Units
SCF Done: -696.905604069 Eh
Zero-point correction 0.327459 Eh
Thermal correction to Energy 0.340850 Eh
Thermal correction to Enthalpy 0.341794 Eh
Thermal correction to Gibbs Free Energy 0.287303 Eh
Sum of electronic and zero-point Energies -696.578145 Eh
Sum of electronic and thermal Energies -696.564754 Eh
Sum of electronic and thermal Enthalpies -696.563810 Eh
Sum of electronic and thermal Free Energies -696.618301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0060 -0.0006 -0.0346 1.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1266 -101.1385 -110.4967 -0.0036 0.1672 0.0020

Report data Creative Commons License
This HTML file Creative Commons License