GENERAL INFO

Title: 000044193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 F 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: -1435.43940667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0839 -1.6054 0.4143 1.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6004 -149.3403 -131.4964 11.4141 -4.7991 -6.9997

JOB |

Energies

Energy Value Units
SCF Done: -1435.43935464 Eh
Zero-point correction 0.245674 Eh
Thermal correction to Energy 0.264571 Eh
Thermal correction to Enthalpy 0.265515 Eh
Thermal correction to Gibbs Free Energy 0.196964 Eh
Sum of electronic and zero-point Energies -1435.193681 Eh
Sum of electronic and thermal Energies -1435.174784 Eh
Sum of electronic and thermal Enthalpies -1435.173840 Eh
Sum of electronic and thermal Free Energies -1435.242390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2184 -1.5153 0.3781 1.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4785 -146.8529 -132.0342 15.9017 -3.6624 -7.6296

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