GENERAL INFO

Title: 000074106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 1 Cl 1 F 1 N 1 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: -1354.91896321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3748 1.3214 -2.7752 5.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0299 -144.8456 -135.7871 1.6537 0.4133 3.1261

JOB |

Energies

Energy Value Units
SCF Done: -1354.91900231 Eh
Zero-point correction 0.213913 Eh
Thermal correction to Energy 0.232858 Eh
Thermal correction to Enthalpy 0.233802 Eh
Thermal correction to Gibbs Free Energy 0.161223 Eh
Sum of electronic and zero-point Energies -1354.705089 Eh
Sum of electronic and thermal Energies -1354.686144 Eh
Sum of electronic and thermal Enthalpies -1354.685200 Eh
Sum of electronic and thermal Free Energies -1354.757780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6509 -0.8310 2.5036 5.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7253 -139.9566 -134.9896 -8.5209 1.1140 -2.5169

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