GENERAL INFO

Title: 000224423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10BrNO
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: -720.030384259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2699 7.3858 0.0026 7.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8201 -122.4424 -109.8735 6.6480 0.0015 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -720.030401790 Eh
Zero-point correction 0.206769 Eh
Thermal correction to Energy 0.220386 Eh
Thermal correction to Enthalpy 0.221330 Eh
Thermal correction to Gibbs Free Energy 0.165081 Eh
Sum of electronic and zero-point Energies -719.823633 Eh
Sum of electronic and thermal Energies -719.810016 Eh
Sum of electronic and thermal Enthalpies -719.809071 Eh
Sum of electronic and thermal Free Energies -719.865321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4986 -7.5801 0.0008 7.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5514 -115.6271 -109.8752 4.7946 0.0009 0.0051

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