GENERAL INFO

Title: 000178885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Br 1 Cl 1 N 2 O 4
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: -1693.22393306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8417 2.1096 1.8415 2.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2437 -167.6904 -182.1634 9.9562 -9.0455 11.1804

JOB |

Energies

Energy Value Units
SCF Done: -1693.22393903 Eh
Zero-point correction 0.345087 Eh
Thermal correction to Energy 0.373495 Eh
Thermal correction to Enthalpy 0.374440 Eh
Thermal correction to Gibbs Free Energy 0.280488 Eh
Sum of electronic and zero-point Energies -1692.878852 Eh
Sum of electronic and thermal Energies -1692.850444 Eh
Sum of electronic and thermal Enthalpies -1692.849499 Eh
Sum of electronic and thermal Free Energies -1692.943451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0208 2.4584 1.5828 2.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5464 -170.8830 -183.7799 12.6462 -6.1528 11.8858

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