GENERAL INFO

Title: 000286524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25Br3O2
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: -1042.57665332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0972 -0.4227 1.0733 2.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3092 -182.0636 -194.5466 -0.8468 -0.2844 4.7096

JOB |

Energies

Energy Value Units
SCF Done: -1042.57671220 Eh
Zero-point correction 0.408492 Eh
Thermal correction to Energy 0.438150 Eh
Thermal correction to Enthalpy 0.439094 Eh
Thermal correction to Gibbs Free Energy 0.343955 Eh
Sum of electronic and zero-point Energies -1042.168220 Eh
Sum of electronic and thermal Energies -1042.138562 Eh
Sum of electronic and thermal Enthalpies -1042.137618 Eh
Sum of electronic and thermal Free Energies -1042.232757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0636 -0.0243 -1.2120 2.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6154 -180.7615 -196.0747 0.7989 1.6428 -1.8874

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