GENERAL INFO

Title: 000178499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104553
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: -695.357322836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7164 -4.7921 -0.0013 4.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0526 -109.4667 -109.6111 16.7052 -0.0020 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -695.357310451 Eh
Zero-point correction 0.208669 Eh
Thermal correction to Energy 0.223545 Eh
Thermal correction to Enthalpy 0.224489 Eh
Thermal correction to Gibbs Free Energy 0.165329 Eh
Sum of electronic and zero-point Energies -695.148641 Eh
Sum of electronic and thermal Energies -695.133765 Eh
Sum of electronic and thermal Enthalpies -695.132821 Eh
Sum of electronic and thermal Free Energies -695.191981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0610 4.8451 0.0013 4.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8522 -102.1836 -109.6124 -15.2470 0.0034 -0.0001

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