GENERAL INFO

Title: 000063594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Br 1 N 3 O 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: -796.133105508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7686 -3.4925 -0.2894 4.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8835 -124.1307 -123.6958 0.9374 3.5728 -0.3951

JOB |

Energies

Energy Value Units
SCF Done: -796.133113863 Eh
Zero-point correction 0.298545 Eh
Thermal correction to Energy 0.317639 Eh
Thermal correction to Enthalpy 0.318583 Eh
Thermal correction to Gibbs Free Energy 0.249461 Eh
Sum of electronic and zero-point Energies -795.834569 Eh
Sum of electronic and thermal Energies -795.815475 Eh
Sum of electronic and thermal Enthalpies -795.814531 Eh
Sum of electronic and thermal Free Energies -795.883653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3425 2.7130 -1.1903 4.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2465 -121.3862 -124.0659 1.2019 -4.0220 1.1760

Report data Creative Commons License
This HTML file Creative Commons License