GENERAL INFO

Title: 000124217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 2 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: -1700.18588220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2748 -6.4369 0.1442 7.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5447 -126.0464 -127.3609 -1.2956 -1.4563 1.5822

JOB |

Energies

Energy Value Units
SCF Done: -1700.18587738 Eh
Zero-point correction 0.192325 Eh
Thermal correction to Energy 0.209521 Eh
Thermal correction to Enthalpy 0.210465 Eh
Thermal correction to Gibbs Free Energy 0.145453 Eh
Sum of electronic and zero-point Energies -1699.993552 Eh
Sum of electronic and thermal Energies -1699.976357 Eh
Sum of electronic and thermal Enthalpies -1699.975412 Eh
Sum of electronic and thermal Free Energies -1700.040424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2516 -6.4537 0.0510 7.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0069 -125.9759 -127.2612 4.8582 -1.6046 -1.7295

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