GENERAL INFO

Title: 000173485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Br 1 Cl 1 F 1 N 3 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: -1620.08725965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7500 2.8256 -2.8035 4.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2515 -159.2676 -179.3523 13.4575 4.7146 9.0730

JOB |

Energies

Energy Value Units
SCF Done: -1620.08712378 Eh
Zero-point correction 0.314769 Eh
Thermal correction to Energy 0.338691 Eh
Thermal correction to Enthalpy 0.339635 Eh
Thermal correction to Gibbs Free Energy 0.256840 Eh
Sum of electronic and zero-point Energies -1619.772355 Eh
Sum of electronic and thermal Energies -1619.748433 Eh
Sum of electronic and thermal Enthalpies -1619.747488 Eh
Sum of electronic and thermal Free Energies -1619.830283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4548 -0.1263 -3.3836 4.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6901 -158.1527 -182.8060 -15.3913 2.8448 -5.9036

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