GENERAL INFO

Title: 000019644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -718.522378657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1931 -0.2851 -0.1569 8.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4693 -102.5763 -121.3997 0.7530 -0.7384 1.2884

JOB |

Energies

Energy Value Units
SCF Done: -718.522371855 Eh
Zero-point correction 0.248340 Eh
Thermal correction to Energy 0.265390 Eh
Thermal correction to Enthalpy 0.266334 Eh
Thermal correction to Gibbs Free Energy 0.200925 Eh
Sum of electronic and zero-point Energies -718.274032 Eh
Sum of electronic and thermal Energies -718.256982 Eh
Sum of electronic and thermal Enthalpies -718.256037 Eh
Sum of electronic and thermal Free Energies -718.321447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1950 0.2801 0.0069 8.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4095 -102.4636 -121.5044 -0.0759 0.0624 0.0068

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