GENERAL INFO

Title: 000154246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Br 1 N 2 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: -926.428634706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5087 -1.8996 -0.4442 2.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4185 -152.0833 -141.8892 22.4488 -0.0797 0.7409

JOB |

Energies

Energy Value Units
SCF Done: -926.428644918 Eh
Zero-point correction 0.233463 Eh
Thermal correction to Energy 0.253137 Eh
Thermal correction to Enthalpy 0.254081 Eh
Thermal correction to Gibbs Free Energy 0.179876 Eh
Sum of electronic and zero-point Energies -926.195182 Eh
Sum of electronic and thermal Energies -926.175508 Eh
Sum of electronic and thermal Enthalpies -926.174564 Eh
Sum of electronic and thermal Free Energies -926.248769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5246 1.7944 -0.7346 2.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4283 -152.1626 -141.9834 24.0553 -3.9645 0.4570

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