GENERAL INFO

Title: 000237565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22BrNO2
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: -992.588451615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6840 -0.1034 -3.4048 3.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6124 -154.2798 -160.0876 2.6115 4.7809 5.3300

JOB |

Energies

Energy Value Units
SCF Done: -992.588359352 Eh
Zero-point correction 0.369889 Eh
Thermal correction to Energy 0.393565 Eh
Thermal correction to Enthalpy 0.394509 Eh
Thermal correction to Gibbs Free Energy 0.312419 Eh
Sum of electronic and zero-point Energies -992.218470 Eh
Sum of electronic and thermal Energies -992.194795 Eh
Sum of electronic and thermal Enthalpies -992.193851 Eh
Sum of electronic and thermal Free Energies -992.275941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7070 -0.4403 -3.3734 3.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1480 -140.0793 -160.5931 3.5262 4.4958 -7.0618

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