GENERAL INFO

Title: 000127942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Cl 3 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: -2466.62473612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7595 -2.9101 0.0592 4.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4081 -186.4568 -174.2830 -3.7858 2.5012 3.7665

JOB |

Energies

Energy Value Units
SCF Done: -2466.62476633 Eh
Zero-point correction 0.286656 Eh
Thermal correction to Energy 0.312593 Eh
Thermal correction to Enthalpy 0.313537 Eh
Thermal correction to Gibbs Free Energy 0.225938 Eh
Sum of electronic and zero-point Energies -2466.338111 Eh
Sum of electronic and thermal Energies -2466.312173 Eh
Sum of electronic and thermal Enthalpies -2466.311229 Eh
Sum of electronic and thermal Free Energies -2466.398829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5448 3.0992 0.0817 4.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3283 -185.4096 -174.5092 -7.0473 -2.7561 -3.7151

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