GENERAL INFO

Title: 000105434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 14 Br 1 N 1 O 2
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: -1102.04652926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0387 -1.4000 -1.7804 2.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8601 -159.0068 -165.2618 -30.9605 -6.0565 -2.6182

JOB |

Energies

Energy Value Units
SCF Done: -1102.04655045 Eh
Zero-point correction 0.301972 Eh
Thermal correction to Energy 0.323325 Eh
Thermal correction to Enthalpy 0.324269 Eh
Thermal correction to Gibbs Free Energy 0.251040 Eh
Sum of electronic and zero-point Energies -1101.744579 Eh
Sum of electronic and thermal Energies -1101.723225 Eh
Sum of electronic and thermal Enthalpies -1101.722281 Eh
Sum of electronic and thermal Free Energies -1101.795510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3303 1.4489 -1.5306 2.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5514 -151.2954 -164.0964 -30.1524 1.7951 0.9636

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