GENERAL INFO

Title: 000064071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38258
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: -796.117473692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7048 -3.0706 1.0725 4.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5537 -125.7239 -125.1360 -2.1350 -1.4489 4.3026

JOB |

Energies

Energy Value Units
SCF Done: -796.117466228 Eh
Zero-point correction 0.298137 Eh
Thermal correction to Energy 0.317412 Eh
Thermal correction to Enthalpy 0.318356 Eh
Thermal correction to Gibbs Free Energy 0.248400 Eh
Sum of electronic and zero-point Energies -795.819330 Eh
Sum of electronic and thermal Energies -795.800054 Eh
Sum of electronic and thermal Enthalpies -795.799110 Eh
Sum of electronic and thermal Free Energies -795.869066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1170 2.3445 -1.3626 4.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5386 -122.9793 -125.9472 1.4754 1.5522 4.2113

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