GENERAL INFO

Title: 000259240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrNO2
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: -757.123633900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1264 3.7896 -0.7360 4.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6437 -121.7252 -114.1814 9.8804 -0.9257 0.2263

JOB |

Energies

Energy Value Units
SCF Done: -757.123623843 Eh
Zero-point correction 0.204542 Eh
Thermal correction to Energy 0.219659 Eh
Thermal correction to Enthalpy 0.220603 Eh
Thermal correction to Gibbs Free Energy 0.161095 Eh
Sum of electronic and zero-point Energies -756.919082 Eh
Sum of electronic and thermal Energies -756.903965 Eh
Sum of electronic and thermal Enthalpies -756.903021 Eh
Sum of electronic and thermal Free Energies -756.962529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0265 -3.9875 0.5213 4.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4061 -127.4115 -114.1751 1.6825 -0.0031 0.0532

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