GENERAL INFO

Title: 000158663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 2 F 4 N 3 O 4
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: -2320.39431828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1049 0.4202 1.3094 5.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1813 -180.4980 -165.3517 -1.2858 1.9226 9.6145

JOB |

Energies

Energy Value Units
SCF Done: -2320.39425978 Eh
Zero-point correction 0.199486 Eh
Thermal correction to Energy 0.223770 Eh
Thermal correction to Enthalpy 0.224714 Eh
Thermal correction to Gibbs Free Energy 0.144315 Eh
Sum of electronic and zero-point Energies -2320.194774 Eh
Sum of electronic and thermal Energies -2320.170490 Eh
Sum of electronic and thermal Enthalpies -2320.169546 Eh
Sum of electronic and thermal Free Energies -2320.249945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0451 1.0333 1.1997 5.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0936 -184.4388 -161.0323 -1.3661 -1.1304 2.0318

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