GENERAL INFO

Title: 000062584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 6 Cl 8 N 4 O 2
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: -4889.63523847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 10.7283 -0.8501 10.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0423 -276.2336 -259.7382 -0.0001 0.0392 1.4606

JOB |

Energies

Energy Value Units
SCF Done: -4889.63524742 Eh
Zero-point correction 0.232651 Eh
Thermal correction to Energy 0.264638 Eh
Thermal correction to Enthalpy 0.265582 Eh
Thermal correction to Gibbs Free Energy 0.164302 Eh
Sum of electronic and zero-point Energies -4889.402597 Eh
Sum of electronic and thermal Energies -4889.370609 Eh
Sum of electronic and thermal Enthalpies -4889.369665 Eh
Sum of electronic and thermal Free Energies -4889.470946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -10.7620 0.0074 10.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0429 -280.8497 -259.6112 0.0017 -0.0390 0.0943

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