GENERAL INFO

Title: 000122758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Br 1 N 1
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: -723.358555971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3235 -0.0850 0.0001 0.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2495 -117.1293 -109.7333 8.3880 -0.0122 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -723.358509270 Eh
Zero-point correction 0.255995 Eh
Thermal correction to Energy 0.271105 Eh
Thermal correction to Enthalpy 0.272049 Eh
Thermal correction to Gibbs Free Energy 0.211608 Eh
Sum of electronic and zero-point Energies -723.102514 Eh
Sum of electronic and thermal Energies -723.087405 Eh
Sum of electronic and thermal Enthalpies -723.086460 Eh
Sum of electronic and thermal Free Energies -723.146902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3312 -0.0498 -0.0001 0.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5393 -112.4575 -109.7350 -2.4319 0.0130 -0.0011

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