GENERAL INFO

Title: 000002452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Br 1 N 2 O 3
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: -1162.29352129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3144 -0.6088 -4.3934 6.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6535 -155.2055 -165.6586 0.3027 3.4083 7.7234

JOB |

Energies

Energy Value Units
SCF Done: -1162.29350146 Eh
Zero-point correction 0.422934 Eh
Thermal correction to Energy 0.447876 Eh
Thermal correction to Enthalpy 0.448821 Eh
Thermal correction to Gibbs Free Energy 0.368552 Eh
Sum of electronic and zero-point Energies -1161.870567 Eh
Sum of electronic and thermal Energies -1161.845625 Eh
Sum of electronic and thermal Enthalpies -1161.844681 Eh
Sum of electronic and thermal Free Energies -1161.924949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6123 1.0222 -3.9955 6.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5911 -154.4240 -165.5048 0.3802 0.0730 -6.7279

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