GENERAL INFO

Title: 000237401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12BrCl2NO
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: -1717.28298283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5581 -1.6305 -0.7433 4.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9114 -146.1024 -152.4859 0.0170 2.6590 5.4053

JOB |

Energies

Energy Value Units
SCF Done: -1717.28302697 Eh
Zero-point correction 0.242966 Eh
Thermal correction to Energy 0.262558 Eh
Thermal correction to Enthalpy 0.263502 Eh
Thermal correction to Gibbs Free Energy 0.191123 Eh
Sum of electronic and zero-point Energies -1717.040061 Eh
Sum of electronic and thermal Energies -1717.020469 Eh
Sum of electronic and thermal Enthalpies -1717.019525 Eh
Sum of electronic and thermal Free Energies -1717.091904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2047 2.4745 -0.4285 4.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5749 -140.7092 -154.8914 0.0443 -3.9466 -2.7200

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