GENERAL INFO

Title: 000135386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Br 1 Cl 1 N 3 O 1
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: -1329.17022956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2925 1.5204 1.6724 3.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0775 -131.2020 -142.2088 -12.6725 2.7123 5.9051

JOB |

Energies

Energy Value Units
SCF Done: -1329.17026835 Eh
Zero-point correction 0.255834 Eh
Thermal correction to Energy 0.275420 Eh
Thermal correction to Enthalpy 0.276364 Eh
Thermal correction to Gibbs Free Energy 0.205150 Eh
Sum of electronic and zero-point Energies -1328.914434 Eh
Sum of electronic and thermal Energies -1328.894849 Eh
Sum of electronic and thermal Enthalpies -1328.893905 Eh
Sum of electronic and thermal Free Energies -1328.965118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1804 0.8785 2.1993 3.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1473 -138.7534 -135.3754 -15.2803 -3.8901 7.1969

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