GENERAL INFO

Title: 000291238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20
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: -963.314345592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1242 0.0138 -0.8567 0.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6241 -135.9379 -141.9646 -2.4315 -5.7087 0.5867

JOB |

Energies

Energy Value Units
SCF Done: -963.314266666 Eh
Zero-point correction 0.364761 Eh
Thermal correction to Energy 0.384574 Eh
Thermal correction to Enthalpy 0.385518 Eh
Thermal correction to Gibbs Free Energy 0.315457 Eh
Sum of electronic and zero-point Energies -962.949506 Eh
Sum of electronic and thermal Energies -962.929693 Eh
Sum of electronic and thermal Enthalpies -962.928749 Eh
Sum of electronic and thermal Free Energies -962.998809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1501 -0.3311 0.7852 0.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7034 -137.1134 -141.8204 -0.2238 5.5736 1.8070

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