GENERAL INFO

Title: 000098063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62201
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: -606.334828153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2732 -1.1725 -3.9781 4.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5138 -93.4300 -88.9540 7.1972 -6.3575 -0.1018

JOB |

Energies

Energy Value Units
SCF Done: -606.334788740 Eh
Zero-point correction 0.215939 Eh
Thermal correction to Energy 0.231562 Eh
Thermal correction to Enthalpy 0.232506 Eh
Thermal correction to Gibbs Free Energy 0.169371 Eh
Sum of electronic and zero-point Energies -606.118850 Eh
Sum of electronic and thermal Energies -606.103227 Eh
Sum of electronic and thermal Enthalpies -606.102283 Eh
Sum of electronic and thermal Free Energies -606.165417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 -1.2746 3.9557 4.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3644 -89.9980 -89.4958 -7.2369 -7.7032 -1.2070

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