GENERAL INFO

Title: 000183178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 14
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: -997.889341243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8969 0.2202 0.0001 0.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3472 -124.1183 -159.3886 1.2729 -0.0020 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -997.889328012 Eh
Zero-point correction 0.309290 Eh
Thermal correction to Energy 0.325865 Eh
Thermal correction to Enthalpy 0.326809 Eh
Thermal correction to Gibbs Free Energy 0.266017 Eh
Sum of electronic and zero-point Energies -997.580038 Eh
Sum of electronic and thermal Energies -997.563463 Eh
Sum of electronic and thermal Enthalpies -997.562519 Eh
Sum of electronic and thermal Free Energies -997.623311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8990 0.2112 -0.0001 0.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3664 -124.0893 -159.3884 -1.2709 -0.0020 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License