GENERAL INFO

Title: 000125820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 1 Cl 1 N 2 O 2
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: -1309.82100570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3302 3.2063 1.7063 3.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0815 -150.0491 -139.6158 14.1432 11.2073 -0.5128

JOB |

Energies

Energy Value Units
SCF Done: -1309.82100076 Eh
Zero-point correction 0.216278 Eh
Thermal correction to Energy 0.234263 Eh
Thermal correction to Enthalpy 0.235207 Eh
Thermal correction to Gibbs Free Energy 0.168659 Eh
Sum of electronic and zero-point Energies -1309.604723 Eh
Sum of electronic and thermal Energies -1309.586738 Eh
Sum of electronic and thermal Enthalpies -1309.585794 Eh
Sum of electronic and thermal Free Energies -1309.652342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5643 0.9731 1.1426 3.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0258 -114.8080 -138.5156 -11.7695 -0.2279 -10.3828

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