GENERAL INFO

Title: 000150370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99989
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: -924.130550073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 0.7266 -0.0271 0.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5067 -120.0197 -147.3726 1.3892 -0.1796 0.1175

JOB |

Energies

Energy Value Units
SCF Done: -924.130607300 Eh
Zero-point correction 0.340992 Eh
Thermal correction to Energy 0.358113 Eh
Thermal correction to Enthalpy 0.359057 Eh
Thermal correction to Gibbs Free Energy 0.296979 Eh
Sum of electronic and zero-point Energies -923.789615 Eh
Sum of electronic and thermal Energies -923.772495 Eh
Sum of electronic and thermal Enthalpies -923.771550 Eh
Sum of electronic and thermal Free Energies -923.833628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0752 -0.7229 -0.0271 0.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1985 -120.4302 -147.3747 1.2410 0.1788 -0.1440

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