GENERAL INFO

Title: 000071149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Br 1 N 2 O 2
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: -624.426356473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1459 0.4294 0.1298 6.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3318 -100.3273 -91.3106 -5.5350 7.5084 3.2420

JOB |

Energies

Energy Value Units
SCF Done: -624.426371271 Eh
Zero-point correction 0.232257 Eh
Thermal correction to Energy 0.247991 Eh
Thermal correction to Enthalpy 0.248935 Eh
Thermal correction to Gibbs Free Energy 0.186346 Eh
Sum of electronic and zero-point Energies -624.194114 Eh
Sum of electronic and thermal Energies -624.178380 Eh
Sum of electronic and thermal Enthalpies -624.177436 Eh
Sum of electronic and thermal Free Energies -624.240025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0397 1.1780 -0.3313 6.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8341 -93.5680 -101.1599 7.6646 6.1038 -3.0121

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