GENERAL INFO

Title: 000192098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 Br 1 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -473.616151532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7959 2.1443 -2.4389 8.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7224 -71.3337 -64.8808 -7.4829 2.0597 1.4543

JOB |

Energies

Energy Value Units
SCF Done: -473.616100555 Eh
Zero-point correction 0.233938 Eh
Thermal correction to Energy 0.247354 Eh
Thermal correction to Enthalpy 0.248298 Eh
Thermal correction to Gibbs Free Energy 0.192443 Eh
Sum of electronic and zero-point Energies -473.382163 Eh
Sum of electronic and thermal Energies -473.368747 Eh
Sum of electronic and thermal Enthalpies -473.367802 Eh
Sum of electronic and thermal Free Energies -473.423657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4502 -2.7681 0.2117 11.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9901 -71.2933 -65.6071 7.8625 3.3490 -2.2784

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