GENERAL INFO

Title: 000010171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Br 1 N 3 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: -1028.02253730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 1.5147 2.9228 3.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0720 -146.6568 -165.9151 1.6865 -14.5055 1.4349

JOB |

Energies

Energy Value Units
SCF Done: -1028.02253700 Eh
Zero-point correction 0.401661 Eh
Thermal correction to Energy 0.425858 Eh
Thermal correction to Enthalpy 0.426802 Eh
Thermal correction to Gibbs Free Energy 0.346092 Eh
Sum of electronic and zero-point Energies -1027.620876 Eh
Sum of electronic and thermal Energies -1027.596679 Eh
Sum of electronic and thermal Enthalpies -1027.595735 Eh
Sum of electronic and thermal Free Energies -1027.676445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1374 1.4260 2.9632 3.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2738 -145.3521 -165.6249 2.6968 -17.0967 0.4835

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