GENERAL INFO

Title: 000253399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H18
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: -962.176767139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 1.1297 -0.0002 1.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3175 -120.5999 -148.1363 1.5508 0.0006 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -962.176774612 Eh
Zero-point correction 0.343536 Eh
Thermal correction to Energy 0.362638 Eh
Thermal correction to Enthalpy 0.363582 Eh
Thermal correction to Gibbs Free Energy 0.294736 Eh
Sum of electronic and zero-point Energies -961.833238 Eh
Sum of electronic and thermal Energies -961.814137 Eh
Sum of electronic and thermal Enthalpies -961.813193 Eh
Sum of electronic and thermal Free Energies -961.882039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5664 0.9780 -0.0002 1.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7538 -122.3490 -148.1361 -4.2353 0.0013 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License