GENERAL INFO

Title: 000002776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -999.999730836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5779 -8.5074 0.8300 9.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8726 -130.8833 -153.5145 19.6513 -2.2755 -2.6205

JOB |

Energies

Energy Value Units
SCF Done: -999.999764585 Eh
Zero-point correction 0.269849 Eh
Thermal correction to Energy 0.290505 Eh
Thermal correction to Enthalpy 0.291449 Eh
Thermal correction to Gibbs Free Energy 0.216705 Eh
Sum of electronic and zero-point Energies -999.729916 Eh
Sum of electronic and thermal Energies -999.709260 Eh
Sum of electronic and thermal Enthalpies -999.708316 Eh
Sum of electronic and thermal Free Energies -999.783060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8709 8.4195 0.0259 9.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5529 -132.6837 -153.8074 -29.1632 -0.1636 0.0290

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