GENERAL INFO

Title: 000118560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 12 Cl 2 O 2
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: -2219.19938077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0990 -214.2184 -212.2023 38.0180 0.0023 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -2219.19936815 Eh
Zero-point correction 0.321886 Eh
Thermal correction to Energy 0.345619 Eh
Thermal correction to Enthalpy 0.346563 Eh
Thermal correction to Gibbs Free Energy 0.268808 Eh
Sum of electronic and zero-point Energies -2218.877482 Eh
Sum of electronic and thermal Energies -2218.853749 Eh
Sum of electronic and thermal Enthalpies -2218.852805 Eh
Sum of electronic and thermal Free Energies -2218.930561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1015 -215.2160 -212.2024 37.5943 0.0022 -0.0072

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