GENERAL INFO

Title: 000011930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6808
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: -924.088656552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 0.0021 -0.0001 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3029 -131.3760 -125.5829 -0.0104 -0.0091 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -924.088618760 Eh
Zero-point correction 0.335729 Eh
Thermal correction to Energy 0.352348 Eh
Thermal correction to Enthalpy 0.353292 Eh
Thermal correction to Gibbs Free Energy 0.290237 Eh
Sum of electronic and zero-point Energies -923.752890 Eh
Sum of electronic and thermal Energies -923.736271 Eh
Sum of electronic and thermal Enthalpies -923.735327 Eh
Sum of electronic and thermal Free Energies -923.798382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.0030 0.0001 0.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3040 -131.3757 -125.5818 -0.0005 -0.0089 0.0027

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