GENERAL INFO

Title: 000098064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62204
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: -606.343822713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1624 -1.2693 1.8080 2.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3207 -86.8956 -91.2334 -0.1252 6.3758 3.9791

JOB |

Energies

Energy Value Units
SCF Done: -606.343867717 Eh
Zero-point correction 0.215966 Eh
Thermal correction to Energy 0.231644 Eh
Thermal correction to Enthalpy 0.232588 Eh
Thermal correction to Gibbs Free Energy 0.169881 Eh
Sum of electronic and zero-point Energies -606.127902 Eh
Sum of electronic and thermal Energies -606.112224 Eh
Sum of electronic and thermal Enthalpies -606.111280 Eh
Sum of electronic and thermal Free Energies -606.173987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1801 -0.2532 -2.1933 2.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7647 -83.0790 -93.0027 -1.5439 -6.7644 -0.6863

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