GENERAL INFO

Title: 000054288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Br 1 N 3
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: -832.752358475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1001 -0.5123 -2.2536 2.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9756 -132.0743 -127.6473 3.4199 -3.7883 1.1895

JOB |

Energies

Energy Value Units
SCF Done: -832.752372231 Eh
Zero-point correction 0.266765 Eh
Thermal correction to Energy 0.285307 Eh
Thermal correction to Enthalpy 0.286251 Eh
Thermal correction to Gibbs Free Energy 0.217605 Eh
Sum of electronic and zero-point Energies -832.485607 Eh
Sum of electronic and thermal Energies -832.467066 Eh
Sum of electronic and thermal Enthalpies -832.466121 Eh
Sum of electronic and thermal Free Energies -832.534767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9521 -0.4666 -2.3302 2.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7958 -128.7790 -127.7359 5.0801 4.1072 0.0447

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