GENERAL INFO

Title: 000264418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18O
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: -999.244997530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3337 -0.9519 -2.3636 3.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0504 -145.8934 -135.4273 4.3120 -0.9994 1.2450

JOB |

Energies

Energy Value Units
SCF Done: -999.244989831 Eh
Zero-point correction 0.341658 Eh
Thermal correction to Energy 0.361282 Eh
Thermal correction to Enthalpy 0.362226 Eh
Thermal correction to Gibbs Free Energy 0.291642 Eh
Sum of electronic and zero-point Energies -998.903331 Eh
Sum of electronic and thermal Energies -998.883708 Eh
Sum of electronic and thermal Enthalpies -998.882763 Eh
Sum of electronic and thermal Free Energies -998.953348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2465 2.5912 -0.4146 3.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7210 -137.4097 -144.2271 0.4934 3.0160 -4.2432

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