GENERAL INFO

Title: 000114810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 1 N 2 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: -660.158254566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5067 -6.9702 2.6556 7.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0412 -112.3756 -96.3754 12.0056 3.6344 -2.8156

JOB |

Energies

Energy Value Units
SCF Done: -660.158307541 Eh
Zero-point correction 0.193779 Eh
Thermal correction to Energy 0.208797 Eh
Thermal correction to Enthalpy 0.209741 Eh
Thermal correction to Gibbs Free Energy 0.149182 Eh
Sum of electronic and zero-point Energies -659.964528 Eh
Sum of electronic and thermal Energies -659.949511 Eh
Sum of electronic and thermal Enthalpies -659.948567 Eh
Sum of electronic and thermal Free Energies -660.009125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7056 -4.6858 3.7156 7.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0568 -96.6768 -94.7654 19.2652 -0.7536 2.0036

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