GENERAL INFO

Title: 000070137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -489.292781503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4626 5.2238 0.0079 5.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2418 -64.1540 -82.2587 -6.4803 -0.0417 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -489.292794825 Eh
Zero-point correction 0.126817 Eh
Thermal correction to Energy 0.136674 Eh
Thermal correction to Enthalpy 0.137618 Eh
Thermal correction to Gibbs Free Energy 0.090109 Eh
Sum of electronic and zero-point Energies -489.165978 Eh
Sum of electronic and thermal Energies -489.156121 Eh
Sum of electronic and thermal Enthalpies -489.155177 Eh
Sum of electronic and thermal Free Energies -489.202685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0414 5.4245 -0.0063 5.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3289 -67.6605 -82.2588 19.1344 -0.0391 0.0278

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