GENERAL INFO

Title: 000147699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Br 1 N 7 O 1
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: -976.769227043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9091 -6.1004 1.4502 7.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2090 -115.7297 -136.5939 -7.0615 -3.7804 -8.1873

JOB |

Energies

Energy Value Units
SCF Done: -976.769221642 Eh
Zero-point correction 0.313640 Eh
Thermal correction to Energy 0.336252 Eh
Thermal correction to Enthalpy 0.337196 Eh
Thermal correction to Gibbs Free Energy 0.255800 Eh
Sum of electronic and zero-point Energies -976.455582 Eh
Sum of electronic and thermal Energies -976.432970 Eh
Sum of electronic and thermal Enthalpies -976.432025 Eh
Sum of electronic and thermal Free Energies -976.513422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9896 3.7665 0.6154 7.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4156 -112.3939 -138.9751 -18.8433 4.4961 3.1605

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