GENERAL INFO

Title: 000096737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Br 1 N 2 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: -736.015056017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7039 -1.8346 -0.0019 1.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0755 -116.3155 -118.2399 12.0579 0.0012 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -736.015041213 Eh
Zero-point correction 0.192999 Eh
Thermal correction to Energy 0.207449 Eh
Thermal correction to Enthalpy 0.208393 Eh
Thermal correction to Gibbs Free Energy 0.148528 Eh
Sum of electronic and zero-point Energies -735.822042 Eh
Sum of electronic and thermal Energies -735.807592 Eh
Sum of electronic and thermal Enthalpies -735.806648 Eh
Sum of electronic and thermal Free Energies -735.866513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3238 -1.9380 0.0019 1.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4533 -112.0410 -118.2388 -18.8571 0.0040 0.0058

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