GENERAL INFO

Title: 000010614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16
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: -732.608370789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 0.0040 0.0625 0.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2668 -105.0623 -104.3782 -0.0630 0.0046 0.0718

JOB |

Energies

Energy Value Units
SCF Done: -732.608439026 Eh
Zero-point correction 0.285755 Eh
Thermal correction to Energy 0.300979 Eh
Thermal correction to Enthalpy 0.301923 Eh
Thermal correction to Gibbs Free Energy 0.240971 Eh
Sum of electronic and zero-point Energies -732.322684 Eh
Sum of electronic and thermal Energies -732.307460 Eh
Sum of electronic and thermal Enthalpies -732.306516 Eh
Sum of electronic and thermal Free Energies -732.367468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 -0.0021 -0.0625 0.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0762 -105.2518 -104.3774 -0.0805 -0.0761 -0.0039

Report data Creative Commons License
This HTML file Creative Commons License