GENERAL INFO

Title: 000104127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -1501.36299397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4248 -0.6848 -1.1500 1.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3798 -151.7439 -170.3439 -0.2592 -8.6346 2.7102

JOB |

Energies

Energy Value Units
SCF Done: -1501.36295247 Eh
Zero-point correction 0.269380 Eh
Thermal correction to Energy 0.290339 Eh
Thermal correction to Enthalpy 0.291283 Eh
Thermal correction to Gibbs Free Energy 0.217801 Eh
Sum of electronic and zero-point Energies -1501.093573 Eh
Sum of electronic and thermal Energies -1501.072613 Eh
Sum of electronic and thermal Enthalpies -1501.071669 Eh
Sum of electronic and thermal Free Energies -1501.145151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5403 -0.6240 -1.1356 1.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3977 -151.0518 -169.6893 1.1052 -8.1220 4.4612

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