GENERAL INFO

Title: 000136527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 1 N 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: -378.453951624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8025 2.3639 -0.1967 2.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6025 -69.4989 -71.1457 1.9360 -0.0440 -2.8951

JOB |

Energies

Energy Value Units
SCF Done: -378.453930766 Eh
Zero-point correction 0.159871 Eh
Thermal correction to Energy 0.170113 Eh
Thermal correction to Enthalpy 0.171057 Eh
Thermal correction to Gibbs Free Energy 0.123252 Eh
Sum of electronic and zero-point Energies -378.294059 Eh
Sum of electronic and thermal Energies -378.283818 Eh
Sum of electronic and thermal Enthalpies -378.282874 Eh
Sum of electronic and thermal Free Energies -378.330679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0786 1.2807 0.5572 2.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9613 -59.2376 -72.6953 -0.9405 1.4290 0.1734

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