GENERAL INFO

Title: 000095718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60704
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: -695.769918174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.2445 0.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4362 -93.6306 -114.2388 -0.0019 -0.0027 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -695.769918174 Eh
Zero-point correction 0.302584 Eh
Thermal correction to Energy 0.318118 Eh
Thermal correction to Enthalpy 0.319062 Eh
Thermal correction to Gibbs Free Energy 0.260105 Eh
Sum of electronic and zero-point Energies -695.467334 Eh
Sum of electronic and thermal Energies -695.451800 Eh
Sum of electronic and thermal Enthalpies -695.450856 Eh
Sum of electronic and thermal Free Energies -695.509813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.2445 0.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4362 -93.6306 -114.2616 0.0019 -0.0027 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License