GENERAL INFO

Title: 000068708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Cl 1 F 3 N 1 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: -1808.22980827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2615 -7.6087 -1.4343 7.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1766 -182.9735 -157.1520 -30.6292 -4.1716 4.3243

JOB |

Energies

Energy Value Units
SCF Done: -1808.22980520 Eh
Zero-point correction 0.284609 Eh
Thermal correction to Energy 0.308729 Eh
Thermal correction to Enthalpy 0.309673 Eh
Thermal correction to Gibbs Free Energy 0.226961 Eh
Sum of electronic and zero-point Energies -1807.945196 Eh
Sum of electronic and thermal Energies -1807.921076 Eh
Sum of electronic and thermal Enthalpies -1807.920132 Eh
Sum of electronic and thermal Free Energies -1808.002845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2831 -7.6155 -1.3934 7.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2352 -183.6907 -157.2171 -29.1091 -3.6159 4.3536

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