GENERAL INFO

Title: 000010307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 2 N 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: -1516.38665502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7110 -0.4930 0.1491 0.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5218 -124.7281 -116.6592 2.5778 0.6252 -3.0799

JOB |

Energies

Energy Value Units
SCF Done: -1516.38664957 Eh
Zero-point correction 0.255804 Eh
Thermal correction to Energy 0.271822 Eh
Thermal correction to Enthalpy 0.272766 Eh
Thermal correction to Gibbs Free Energy 0.209440 Eh
Sum of electronic and zero-point Energies -1516.130846 Eh
Sum of electronic and thermal Energies -1516.114828 Eh
Sum of electronic and thermal Enthalpies -1516.113884 Eh
Sum of electronic and thermal Free Energies -1516.177210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6863 -0.5259 0.1500 0.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9354 -124.3873 -116.5836 3.3655 0.6354 -2.9675

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