GENERAL INFO

Title: 000247050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10BrNO2
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: -871.264782342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5759 -0.4379 -1.3145 6.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7452 -122.0179 -132.1521 12.5924 11.8240 -4.8135

JOB |

Energies

Energy Value Units
SCF Done: -871.264816704 Eh
Zero-point correction 0.220518 Eh
Thermal correction to Energy 0.237093 Eh
Thermal correction to Enthalpy 0.238037 Eh
Thermal correction to Gibbs Free Energy 0.173898 Eh
Sum of electronic and zero-point Energies -871.044298 Eh
Sum of electronic and thermal Energies -871.027723 Eh
Sum of electronic and thermal Enthalpies -871.026779 Eh
Sum of electronic and thermal Free Energies -871.090919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6188 0.4781 -1.0589 6.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7114 -123.9502 -129.5496 17.0819 -9.6490 6.4616

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