GENERAL INFO

Title: 000202396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Br 1 N 1 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: -643.922887282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5855 -2.0618 -0.1252 3.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9205 -99.1847 -107.5052 11.5239 2.6777 -2.0160

JOB |

Energies

Energy Value Units
SCF Done: -643.922911237 Eh
Zero-point correction 0.194720 Eh
Thermal correction to Energy 0.208353 Eh
Thermal correction to Enthalpy 0.209297 Eh
Thermal correction to Gibbs Free Energy 0.151481 Eh
Sum of electronic and zero-point Energies -643.728191 Eh
Sum of electronic and thermal Energies -643.714558 Eh
Sum of electronic and thermal Enthalpies -643.713614 Eh
Sum of electronic and thermal Free Energies -643.771431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2220 -2.4509 -0.0889 3.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1032 -96.8555 -107.3617 14.1313 2.8057 -1.8425

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