GENERAL INFO

Title: 000291661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13BrN2O3
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: -964.877355671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9809 -2.1191 1.8451 2.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1802 -127.9691 -136.9413 -0.5332 3.8706 -7.0076

JOB |

Energies

Energy Value Units
SCF Done: -964.877364084 Eh
Zero-point correction 0.259260 Eh
Thermal correction to Energy 0.278395 Eh
Thermal correction to Enthalpy 0.279339 Eh
Thermal correction to Gibbs Free Energy 0.210967 Eh
Sum of electronic and zero-point Energies -964.618104 Eh
Sum of electronic and thermal Energies -964.598969 Eh
Sum of electronic and thermal Enthalpies -964.598025 Eh
Sum of electronic and thermal Free Energies -964.666398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1196 -2.1739 2.0283 2.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9769 -139.4101 -134.6628 -16.1498 4.5157 -5.4220

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