GENERAL INFO

Title: 000271953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12ClN3O3
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: -1541.54384335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2738 0.9168 0.6317 3.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7297 -162.1575 -159.4796 -5.6907 -11.3727 -17.5696

JOB |

Energies

Energy Value Units
SCF Done: -1541.54386126 Eh
Zero-point correction 0.262623 Eh
Thermal correction to Energy 0.283506 Eh
Thermal correction to Enthalpy 0.284450 Eh
Thermal correction to Gibbs Free Energy 0.208794 Eh
Sum of electronic and zero-point Energies -1541.281239 Eh
Sum of electronic and thermal Energies -1541.260355 Eh
Sum of electronic and thermal Enthalpies -1541.259411 Eh
Sum of electronic and thermal Free Energies -1541.335067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2398 1.2045 -0.1084 3.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3670 -172.3869 -148.9368 11.7987 -7.2966 12.5119

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