GENERAL INFO

Title: 000099666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 4 N 2 O 2
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: -2643.08299730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.9276 -0.0017 1.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8480 -165.8035 -164.4171 -0.0207 36.9354 0.0300

JOB |

Energies

Energy Value Units
SCF Done: -2643.08288127 Eh
Zero-point correction 0.305431 Eh
Thermal correction to Energy 0.329282 Eh
Thermal correction to Enthalpy 0.330227 Eh
Thermal correction to Gibbs Free Energy 0.246551 Eh
Sum of electronic and zero-point Energies -2642.777451 Eh
Sum of electronic and thermal Energies -2642.753599 Eh
Sum of electronic and thermal Enthalpies -2642.752655 Eh
Sum of electronic and thermal Free Energies -2642.836331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0032 -1.9274 1.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1843 -160.0819 -164.7843 35.5731 -0.0104 -0.0213

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