GENERAL INFO

Title: 000038709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Br 1 N 1 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: -606.103748199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5394 -4.2011 5.5863 7.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8753 -92.1732 -95.8976 -1.6709 1.2835 -1.7535

JOB |

Energies

Energy Value Units
SCF Done: -606.103778865 Eh
Zero-point correction 0.201494 Eh
Thermal correction to Energy 0.216373 Eh
Thermal correction to Enthalpy 0.217318 Eh
Thermal correction to Gibbs Free Energy 0.157776 Eh
Sum of electronic and zero-point Energies -605.902285 Eh
Sum of electronic and thermal Energies -605.887405 Eh
Sum of electronic and thermal Enthalpies -605.886461 Eh
Sum of electronic and thermal Free Energies -605.946003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6641 6.9551 0.2853 7.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8353 -82.1945 -95.2396 3.1556 -0.4892 -0.3703

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