GENERAL INFO

Title: 000014422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -924.104223940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0623 0.0000 0.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1985 -119.7096 -148.1837 0.0011 3.9248 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -924.104209718 Eh
Zero-point correction 0.337268 Eh
Thermal correction to Energy 0.355893 Eh
Thermal correction to Enthalpy 0.356837 Eh
Thermal correction to Gibbs Free Energy 0.288357 Eh
Sum of electronic and zero-point Energies -923.766942 Eh
Sum of electronic and thermal Energies -923.748317 Eh
Sum of electronic and thermal Enthalpies -923.747372 Eh
Sum of electronic and thermal Free Energies -923.815853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0625 0.0000 0.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7987 -119.7129 -148.5852 -0.0009 -2.0010 -0.0025

Report data Creative Commons License
This HTML file Creative Commons License