GENERAL INFO

Title: 000149688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Br 1 N 1 O 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: -606.338908222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6666 2.7721 0.4134 2.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0920 -96.4767 -85.1145 9.3448 1.2527 -1.9276

JOB |

Energies

Energy Value Units
SCF Done: -606.338857284 Eh
Zero-point correction 0.214767 Eh
Thermal correction to Energy 0.230941 Eh
Thermal correction to Enthalpy 0.231885 Eh
Thermal correction to Gibbs Free Energy 0.167400 Eh
Sum of electronic and zero-point Energies -606.124090 Eh
Sum of electronic and thermal Energies -606.107916 Eh
Sum of electronic and thermal Enthalpies -606.106972 Eh
Sum of electronic and thermal Free Energies -606.171458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5997 -2.8175 0.0234 2.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9195 -98.8028 -84.8055 10.9192 0.0651 -0.0120

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