GENERAL INFO

Title: 000051212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1184.22740715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8656 -0.3355 0.9104 7.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0339 -102.1708 -83.6332 -5.9734 -2.8153 -4.3843

JOB |

Energies

Energy Value Units
SCF Done: -1184.22742016 Eh
Zero-point correction 0.230711 Eh
Thermal correction to Energy 0.245637 Eh
Thermal correction to Enthalpy 0.246581 Eh
Thermal correction to Gibbs Free Energy 0.186266 Eh
Sum of electronic and zero-point Energies -1183.996709 Eh
Sum of electronic and thermal Energies -1183.981783 Eh
Sum of electronic and thermal Enthalpies -1183.980839 Eh
Sum of electronic and thermal Free Energies -1184.041154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7340 -1.3736 -1.2228 9.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8893 -87.8268 -97.7665 6.0959 -2.7176 9.4132

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