GENERAL INFO

Title: 000299427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14BrN3O
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: -907.896911848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2543 -0.6353 -3.8377 5.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3295 -118.1075 -146.2076 -5.9984 -9.2615 1.0998

JOB |

Energies

Energy Value Units
SCF Done: -907.896927785 Eh
Zero-point correction 0.271949 Eh
Thermal correction to Energy 0.291038 Eh
Thermal correction to Enthalpy 0.291982 Eh
Thermal correction to Gibbs Free Energy 0.221234 Eh
Sum of electronic and zero-point Energies -907.624978 Eh
Sum of electronic and thermal Energies -907.605890 Eh
Sum of electronic and thermal Enthalpies -907.604946 Eh
Sum of electronic and thermal Free Energies -907.675694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6271 -0.5162 4.4512 5.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8346 -118.0368 -141.2330 5.5694 -9.3874 -3.6069

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