GENERAL INFO

Title: 000233583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13BrN2O5
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: -1114.96860028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5563 0.2966 3.0759 8.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8818 -169.2246 -142.8668 15.1852 -5.8526 4.9956

JOB |

Energies

Energy Value Units
SCF Done: -1114.96856941 Eh
Zero-point correction 0.264008 Eh
Thermal correction to Energy 0.285994 Eh
Thermal correction to Enthalpy 0.286938 Eh
Thermal correction to Gibbs Free Energy 0.207292 Eh
Sum of electronic and zero-point Energies -1114.704562 Eh
Sum of electronic and thermal Energies -1114.682575 Eh
Sum of electronic and thermal Enthalpies -1114.681631 Eh
Sum of electronic and thermal Free Energies -1114.761277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3984 -1.8971 -2.8828 8.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3173 -157.2548 -144.3209 -16.3587 -8.0502 -3.5928

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