GENERAL INFO

Title: 000089822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Br 1 Cl 1 F 3 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: -1631.73319315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2460 -2.3164 -1.6675 6.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5325 -170.7354 -165.8636 13.9585 3.1023 -0.9941

JOB |

Energies

Energy Value Units
SCF Done: -1631.73313025 Eh
Zero-point correction 0.252633 Eh
Thermal correction to Energy 0.276107 Eh
Thermal correction to Enthalpy 0.277051 Eh
Thermal correction to Gibbs Free Energy 0.194217 Eh
Sum of electronic and zero-point Energies -1631.480497 Eh
Sum of electronic and thermal Energies -1631.457023 Eh
Sum of electronic and thermal Enthalpies -1631.456079 Eh
Sum of electronic and thermal Free Energies -1631.538913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5425 2.0869 0.0909 6.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7830 -170.4657 -164.0615 -15.2308 -5.3740 2.6800

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