GENERAL INFO

Title: 000292973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrFN
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: -477.653683254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5320 -2.1092 0.0282 4.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6544 -70.0132 -77.4620 -5.7461 0.0280 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -477.653676268 Eh
Zero-point correction 0.151561 Eh
Thermal correction to Energy 0.163301 Eh
Thermal correction to Enthalpy 0.164245 Eh
Thermal correction to Gibbs Free Energy 0.113532 Eh
Sum of electronic and zero-point Energies -477.502115 Eh
Sum of electronic and thermal Energies -477.490376 Eh
Sum of electronic and thermal Enthalpies -477.489432 Eh
Sum of electronic and thermal Free Energies -477.540144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1670 3.4969 0.0005 4.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9127 -64.4942 -77.4618 3.0107 0.0108 -0.0073

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