GENERAL INFO

Title: 000059284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -681.711967330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8301 -2.3970 -1.9019 3.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8703 -109.2395 -110.3898 -6.2910 -6.7384 0.8532

JOB |

Energies

Energy Value Units
SCF Done: -681.711969933 Eh
Zero-point correction 0.269619 Eh
Thermal correction to Energy 0.285291 Eh
Thermal correction to Enthalpy 0.286235 Eh
Thermal correction to Gibbs Free Energy 0.225059 Eh
Sum of electronic and zero-point Energies -681.442351 Eh
Sum of electronic and thermal Energies -681.426679 Eh
Sum of electronic and thermal Enthalpies -681.425735 Eh
Sum of electronic and thermal Free Energies -681.486911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3599 2.2051 -2.2492 3.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3419 -97.0030 -111.1229 -9.1554 4.0537 -5.2850

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