GENERAL INFO

Title: 000004708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Br 1 N 4 O 1
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: -961.985472146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2084 -7.6742 1.0063 8.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6952 -128.8693 -149.7231 7.4795 -1.4278 -3.1089

JOB |

Energies

Energy Value Units
SCF Done: -961.985483990 Eh
Zero-point correction 0.265610 Eh
Thermal correction to Energy 0.285416 Eh
Thermal correction to Enthalpy 0.286360 Eh
Thermal correction to Gibbs Free Energy 0.214100 Eh
Sum of electronic and zero-point Energies -961.719874 Eh
Sum of electronic and thermal Energies -961.700068 Eh
Sum of electronic and thermal Enthalpies -961.699124 Eh
Sum of electronic and thermal Free Energies -961.771384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7347 -7.5699 -0.0044 8.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0984 -129.1319 -150.1629 -17.1875 -0.0900 -0.0112

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