GENERAL INFO

Title: 000054357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -795.165784444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6736 -5.7942 -0.3780 6.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6813 -134.2371 -113.8229 -2.1364 3.0346 6.7619

JOB |

Energies

Energy Value Units
SCF Done: -795.165769531 Eh
Zero-point correction 0.209763 Eh
Thermal correction to Energy 0.225536 Eh
Thermal correction to Enthalpy 0.226480 Eh
Thermal correction to Gibbs Free Energy 0.163525 Eh
Sum of electronic and zero-point Energies -794.956006 Eh
Sum of electronic and thermal Energies -794.940234 Eh
Sum of electronic and thermal Enthalpies -794.939290 Eh
Sum of electronic and thermal Free Energies -795.002245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7933 -5.8666 -1.7969 6.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7387 -136.6935 -111.4461 -10.5979 -0.5807 -1.6052

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