GENERAL INFO

Title: 000054231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 N 1 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: -1508.61563998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8641 0.3518 -0.2069 5.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1740 -150.9114 -142.9353 -0.7313 3.7015 6.0762

JOB |

Energies

Energy Value Units
SCF Done: -1508.61562440 Eh
Zero-point correction 0.277712 Eh
Thermal correction to Energy 0.299486 Eh
Thermal correction to Enthalpy 0.300430 Eh
Thermal correction to Gibbs Free Energy 0.223466 Eh
Sum of electronic and zero-point Energies -1508.337913 Eh
Sum of electronic and thermal Energies -1508.316139 Eh
Sum of electronic and thermal Enthalpies -1508.315194 Eh
Sum of electronic and thermal Free Energies -1508.392158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8381 -0.6833 -0.0199 5.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1952 -152.3608 -141.6246 1.4273 -3.5541 5.3738

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