GENERAL INFO

Title: 000003795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Br 1 N 3 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: -1020.09755116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8831 -4.4348 -0.2868 5.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3185 -141.4403 -144.1742 14.2154 3.6780 -3.1772

JOB |

Energies

Energy Value Units
SCF Done: -1020.09753787 Eh
Zero-point correction 0.272569 Eh
Thermal correction to Energy 0.293841 Eh
Thermal correction to Enthalpy 0.294785 Eh
Thermal correction to Gibbs Free Energy 0.220419 Eh
Sum of electronic and zero-point Energies -1019.824969 Eh
Sum of electronic and thermal Energies -1019.803697 Eh
Sum of electronic and thermal Enthalpies -1019.802753 Eh
Sum of electronic and thermal Free Energies -1019.877119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4930 3.9739 0.2632 5.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1945 -143.7212 -144.5747 -16.2008 -3.2286 -4.0003

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