GENERAL INFO

Title: 000028444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -884.892326925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1699 -0.4104 0.0000 0.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4382 -112.8090 -143.4310 -1.7439 -0.0047 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -884.892301019 Eh
Zero-point correction 0.311543 Eh
Thermal correction to Energy 0.328295 Eh
Thermal correction to Enthalpy 0.329240 Eh
Thermal correction to Gibbs Free Energy 0.267278 Eh
Sum of electronic and zero-point Energies -884.580758 Eh
Sum of electronic and thermal Energies -884.564006 Eh
Sum of electronic and thermal Enthalpies -884.563061 Eh
Sum of electronic and thermal Free Energies -884.625023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1805 0.4058 0.0000 0.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3637 -112.9204 -143.4314 -1.7105 0.0047 0.0004

Report data Creative Commons License
This HTML file Creative Commons License