GENERAL INFO

Title: 000133290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 Br 1 N 1 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: -1035.46818429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6248 0.4146 1.3125 2.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4091 -163.6061 -159.0974 -14.0417 13.7991 0.7810

JOB |

Energies

Energy Value Units
SCF Done: -1035.46805391 Eh
Zero-point correction 0.470599 Eh
Thermal correction to Energy 0.495063 Eh
Thermal correction to Enthalpy 0.496007 Eh
Thermal correction to Gibbs Free Energy 0.414660 Eh
Sum of electronic and zero-point Energies -1034.997455 Eh
Sum of electronic and thermal Energies -1034.972991 Eh
Sum of electronic and thermal Enthalpies -1034.972047 Eh
Sum of electronic and thermal Free Energies -1035.053394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7524 -0.3615 -1.0367 2.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7809 -166.3377 -158.0160 16.3956 -13.2697 1.8556

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