GENERAL INFO

Title: 000269043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12ClNO3
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: -1546.40815468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4317 2.4546 1.8583 3.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8614 -161.6211 -153.2284 15.2429 5.4252 1.7452

JOB |

Energies

Energy Value Units
SCF Done: -1546.40813495 Eh
Zero-point correction 0.270646 Eh
Thermal correction to Energy 0.291318 Eh
Thermal correction to Enthalpy 0.292263 Eh
Thermal correction to Gibbs Free Energy 0.217858 Eh
Sum of electronic and zero-point Energies -1546.137489 Eh
Sum of electronic and thermal Energies -1546.116817 Eh
Sum of electronic and thermal Enthalpies -1546.115872 Eh
Sum of electronic and thermal Free Energies -1546.190277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4323 3.0252 0.5698 3.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0887 -159.4429 -156.2866 16.4529 -1.2916 4.4509

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