GENERAL INFO

Title: 000218588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13BrN2O3
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: -850.709843121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5721 1.4737 -3.2249 3.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5531 -116.2246 -120.5530 3.6605 3.5628 6.6528

JOB |

Energies

Energy Value Units
SCF Done: -850.709831754 Eh
Zero-point correction 0.239510 Eh
Thermal correction to Energy 0.257741 Eh
Thermal correction to Enthalpy 0.258685 Eh
Thermal correction to Gibbs Free Energy 0.190396 Eh
Sum of electronic and zero-point Energies -850.470322 Eh
Sum of electronic and thermal Energies -850.452090 Eh
Sum of electronic and thermal Enthalpies -850.451146 Eh
Sum of electronic and thermal Free Energies -850.519436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2288 2.4171 2.0573 3.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4817 -120.9003 -115.2034 0.9671 6.1541 -6.1326

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