GENERAL INFO

Title: 000170557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 2 N 2 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: -2099.44693589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0012 -0.0021 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2152 -157.1729 -173.7931 2.3011 -4.7605 -7.8172

JOB |

Energies

Energy Value Units
SCF Done: -2099.44692380 Eh
Zero-point correction 0.298950 Eh
Thermal correction to Energy 0.323500 Eh
Thermal correction to Enthalpy 0.324444 Eh
Thermal correction to Gibbs Free Energy 0.241112 Eh
Sum of electronic and zero-point Energies -2099.147974 Eh
Sum of electronic and thermal Energies -2099.123424 Eh
Sum of electronic and thermal Enthalpies -2099.122480 Eh
Sum of electronic and thermal Free Energies -2099.205812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0010 -0.0022 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2731 -155.5943 -175.3099 -0.1872 4.4994 6.1227

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