GENERAL INFO

Title: 000178482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Br 1 N 4
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: -695.354490623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1258 -4.6428 -0.0011 5.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3529 -112.1737 -109.6230 14.3800 0.0052 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -695.354518725 Eh
Zero-point correction 0.208977 Eh
Thermal correction to Energy 0.223657 Eh
Thermal correction to Enthalpy 0.224601 Eh
Thermal correction to Gibbs Free Energy 0.166136 Eh
Sum of electronic and zero-point Energies -695.145542 Eh
Sum of electronic and thermal Energies -695.130862 Eh
Sum of electronic and thermal Enthalpies -695.129918 Eh
Sum of electronic and thermal Free Energies -695.188383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1079 4.9840 0.0011 5.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5120 -102.8229 -109.6239 -15.0134 -0.0030 0.0038

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