GENERAL INFO

Title: 000253760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15BrN2
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: -436.118219966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3063 -5.0756 2.4015 5.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8677 -88.5521 -76.0860 7.4287 4.2091 3.2022

JOB |

Energies

Energy Value Units
SCF Done: -436.118236931 Eh
Zero-point correction 0.218423 Eh
Thermal correction to Energy 0.232482 Eh
Thermal correction to Enthalpy 0.233426 Eh
Thermal correction to Gibbs Free Energy 0.175643 Eh
Sum of electronic and zero-point Energies -435.899814 Eh
Sum of electronic and thermal Energies -435.885755 Eh
Sum of electronic and thermal Enthalpies -435.884811 Eh
Sum of electronic and thermal Free Energies -435.942594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8686 -5.1766 1.7154 5.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5703 -91.8687 -74.7184 12.6647 2.3201 1.2802

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