GENERAL INFO

Title: 000088967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 2 N 3 O 1
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: -1736.54985228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4928 -1.1143 0.0959 7.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5731 -126.0459 -136.7270 -11.7798 -2.7069 2.4086

JOB |

Energies

Energy Value Units
SCF Done: -1736.54980646 Eh
Zero-point correction 0.228394 Eh
Thermal correction to Energy 0.246573 Eh
Thermal correction to Enthalpy 0.247517 Eh
Thermal correction to Gibbs Free Energy 0.180170 Eh
Sum of electronic and zero-point Energies -1736.321413 Eh
Sum of electronic and thermal Energies -1736.303233 Eh
Sum of electronic and thermal Enthalpies -1736.302289 Eh
Sum of electronic and thermal Free Energies -1736.369636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4649 -1.2866 -0.0006 7.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4990 -124.9659 -137.2517 11.9140 -0.0225 -0.0556

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