GENERAL INFO

Title: 000090799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Br 1 N 2 O 4
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: -849.644431491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5729 2.0109 0.4326 5.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3441 -116.3516 -110.2741 -1.0382 -2.3727 2.6685

JOB |

Energies

Energy Value Units
SCF Done: -849.644404829 Eh
Zero-point correction 0.231972 Eh
Thermal correction to Energy 0.250056 Eh
Thermal correction to Enthalpy 0.251000 Eh
Thermal correction to Gibbs Free Energy 0.182685 Eh
Sum of electronic and zero-point Energies -849.412433 Eh
Sum of electronic and thermal Energies -849.394349 Eh
Sum of electronic and thermal Enthalpies -849.393405 Eh
Sum of electronic and thermal Free Energies -849.461720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3482 2.0764 1.3875 5.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3029 -110.8933 -117.3662 0.2910 0.2075 -2.8243

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