GENERAL INFO

Title: 000120964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Br 1 N 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: -1049.01528320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6778 1.0427 -1.0599 1.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9402 -155.3723 -158.6626 10.9073 -4.3532 -3.1077

JOB |

Energies

Energy Value Units
SCF Done: -1049.01525741 Eh
Zero-point correction 0.410156 Eh
Thermal correction to Energy 0.435088 Eh
Thermal correction to Enthalpy 0.436032 Eh
Thermal correction to Gibbs Free Energy 0.351637 Eh
Sum of electronic and zero-point Energies -1048.605101 Eh
Sum of electronic and thermal Energies -1048.580169 Eh
Sum of electronic and thermal Enthalpies -1048.579225 Eh
Sum of electronic and thermal Free Energies -1048.663620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7715 -1.3782 -0.4178 1.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4627 -151.1386 -160.4940 11.1086 -1.3965 0.7404

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