GENERAL INFO

Title: 000063595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41515
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: -796.128256603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4686 -3.6558 -1.2163 5.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1847 -125.1336 -125.3709 0.2073 1.9804 -4.2238

JOB |

Energies

Energy Value Units
SCF Done: -796.128219427 Eh
Zero-point correction 0.299096 Eh
Thermal correction to Energy 0.318374 Eh
Thermal correction to Enthalpy 0.319318 Eh
Thermal correction to Gibbs Free Energy 0.248985 Eh
Sum of electronic and zero-point Energies -795.829123 Eh
Sum of electronic and thermal Energies -795.809846 Eh
Sum of electronic and thermal Enthalpies -795.808901 Eh
Sum of electronic and thermal Free Energies -795.879234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0236 2.9670 -1.3734 5.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7170 -122.7539 -125.8582 1.2535 -2.1101 4.0833

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