GENERAL INFO

Title: 000202783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Cl 1 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: -1471.54687098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6181 1.0674 0.3868 4.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5805 -143.5551 -146.4242 4.0009 -4.3256 -1.5040

JOB |

Energies

Energy Value Units
SCF Done: -1471.54678665 Eh
Zero-point correction 0.281748 Eh
Thermal correction to Energy 0.301813 Eh
Thermal correction to Enthalpy 0.302757 Eh
Thermal correction to Gibbs Free Energy 0.229197 Eh
Sum of electronic and zero-point Energies -1471.265039 Eh
Sum of electronic and thermal Energies -1471.244974 Eh
Sum of electronic and thermal Enthalpies -1471.244030 Eh
Sum of electronic and thermal Free Energies -1471.317590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5203 -1.4664 0.1752 4.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4634 -144.6302 -147.0909 4.0612 3.5178 0.6635

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