GENERAL INFO

Title: 000054589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Br 1 N 1 O 1
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: -878.191466520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1107 -1.1291 -0.5874 3.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4133 -127.8707 -143.3068 -1.9946 -2.7286 0.5855

JOB |

Energies

Energy Value Units
SCF Done: -878.191423384 Eh
Zero-point correction 0.338912 Eh
Thermal correction to Energy 0.359984 Eh
Thermal correction to Enthalpy 0.360928 Eh
Thermal correction to Gibbs Free Energy 0.286173 Eh
Sum of electronic and zero-point Energies -877.852511 Eh
Sum of electronic and thermal Energies -877.831439 Eh
Sum of electronic and thermal Enthalpies -877.830495 Eh
Sum of electronic and thermal Free Energies -877.905250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2345 -0.7150 -0.5691 3.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0842 -127.5658 -143.3107 -0.2633 -2.0446 0.4289

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