GENERAL INFO

Title: 000063593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Br 2 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: -808.891767121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3268 -1.9086 -0.4720 4.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2715 -144.1073 -138.9019 5.3383 3.3041 -5.4295

JOB |

Energies

Energy Value Units
SCF Done: -808.891741235 Eh
Zero-point correction 0.287670 Eh
Thermal correction to Energy 0.308661 Eh
Thermal correction to Enthalpy 0.309605 Eh
Thermal correction to Gibbs Free Energy 0.234134 Eh
Sum of electronic and zero-point Energies -808.604071 Eh
Sum of electronic and thermal Energies -808.583081 Eh
Sum of electronic and thermal Enthalpies -808.582137 Eh
Sum of electronic and thermal Free Energies -808.657607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4079 1.6736 -0.5954 4.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0812 -145.3149 -138.6087 5.6405 -3.4498 5.6102

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