GENERAL INFO

Title: 000155487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 Cl 1 F 2 N 2 O 3
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: -1802.44371065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3817 -4.9856 -2.7058 6.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2617 -175.8365 -171.2544 38.7516 18.2393 -5.1003

JOB |

Energies

Energy Value Units
SCF Done: -1802.44368313 Eh
Zero-point correction 0.314736 Eh
Thermal correction to Energy 0.339705 Eh
Thermal correction to Enthalpy 0.340649 Eh
Thermal correction to Gibbs Free Energy 0.254548 Eh
Sum of electronic and zero-point Energies -1802.128948 Eh
Sum of electronic and thermal Energies -1802.103978 Eh
Sum of electronic and thermal Enthalpies -1802.103034 Eh
Sum of electronic and thermal Free Energies -1802.189135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3318 5.3418 1.9947 6.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4075 -177.0180 -169.6924 -43.1051 -13.6057 -3.9040

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