GENERAL INFO

Title: 000178548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Br 2 N 1 O 3
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: -1155.35897471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1055 -5.0237 2.4713 6.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0602 -186.8583 -187.6510 12.6817 14.3527 8.9845

JOB |

Energies

Energy Value Units
SCF Done: -1155.35890984 Eh
Zero-point correction 0.349157 Eh
Thermal correction to Energy 0.377154 Eh
Thermal correction to Enthalpy 0.378098 Eh
Thermal correction to Gibbs Free Energy 0.282456 Eh
Sum of electronic and zero-point Energies -1155.009753 Eh
Sum of electronic and thermal Energies -1154.981756 Eh
Sum of electronic and thermal Enthalpies -1154.980811 Eh
Sum of electronic and thermal Free Energies -1155.076454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1986 -4.9628 2.4788 6.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3972 -198.1154 -174.4091 12.9651 12.0851 3.0333

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