GENERAL INFO

Title: 000084758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -544.832581756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1240 5.1778 0.0008 5.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5427 -74.5683 -79.3093 -10.1423 0.0150 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -544.832573244 Eh
Zero-point correction 0.156246 Eh
Thermal correction to Energy 0.168117 Eh
Thermal correction to Enthalpy 0.169061 Eh
Thermal correction to Gibbs Free Energy 0.117395 Eh
Sum of electronic and zero-point Energies -544.676327 Eh
Sum of electronic and thermal Energies -544.664456 Eh
Sum of electronic and thermal Enthalpies -544.663512 Eh
Sum of electronic and thermal Free Energies -544.715178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8372 5.1115 -0.0035 5.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7886 -72.2276 -79.3092 4.0140 0.0087 0.0097

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