GENERAL INFO

Title: 000270481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrN
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: -567.578761085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7902 1.1354 0.0000 3.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5054 -93.1077 -101.2393 -4.7932 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -567.578734363 Eh
Zero-point correction 0.169083 Eh
Thermal correction to Energy 0.180131 Eh
Thermal correction to Enthalpy 0.181075 Eh
Thermal correction to Gibbs Free Energy 0.130888 Eh
Sum of electronic and zero-point Energies -567.409651 Eh
Sum of electronic and thermal Energies -567.398603 Eh
Sum of electronic and thermal Enthalpies -567.397659 Eh
Sum of electronic and thermal Free Energies -567.447846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4065 -1.8119 0.0000 3.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6340 -91.0025 -101.2380 -7.5520 0.0004 -0.0002

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