GENERAL INFO

Title: 000031196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -775.788059055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8706 -0.7872 -0.7259 3.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5792 -107.9012 -114.2724 3.6817 -4.1792 5.7667

JOB |

Energies

Energy Value Units
SCF Done: -775.788088541 Eh
Zero-point correction 0.249420 Eh
Thermal correction to Energy 0.267062 Eh
Thermal correction to Enthalpy 0.268006 Eh
Thermal correction to Gibbs Free Energy 0.202079 Eh
Sum of electronic and zero-point Energies -775.538669 Eh
Sum of electronic and thermal Energies -775.521027 Eh
Sum of electronic and thermal Enthalpies -775.520082 Eh
Sum of electronic and thermal Free Energies -775.586009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9837 0.1955 -0.6686 3.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9615 -106.3081 -115.3949 -2.2772 6.0295 -3.6664

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