GENERAL INFO

Title: 000282457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191246
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: -962.174621337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1759 0.0139 0.0709 0.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7997 -136.0419 -142.5719 3.9631 -1.2048 -0.3235

JOB |

Energies

Energy Value Units
SCF Done: -962.174633801 Eh
Zero-point correction 0.345264 Eh
Thermal correction to Energy 0.363525 Eh
Thermal correction to Enthalpy 0.364469 Eh
Thermal correction to Gibbs Free Energy 0.298006 Eh
Sum of electronic and zero-point Energies -961.829369 Eh
Sum of electronic and thermal Energies -961.811109 Eh
Sum of electronic and thermal Enthalpies -961.810165 Eh
Sum of electronic and thermal Free Energies -961.876628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1754 -0.0161 -0.0724 0.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7946 -136.0973 -142.5306 -3.8880 1.4349 -0.4807

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