GENERAL INFO

Title: 000185047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Cl 2 N 2 O 3
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: -1874.44225486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1250 -1.1826 -0.4057 2.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4253 -160.3744 -149.3601 -2.3232 0.1567 -4.6557

JOB |

Energies

Energy Value Units
SCF Done: -1874.44228308 Eh
Zero-point correction 0.312865 Eh
Thermal correction to Energy 0.336341 Eh
Thermal correction to Enthalpy 0.337285 Eh
Thermal correction to Gibbs Free Energy 0.258322 Eh
Sum of electronic and zero-point Energies -1874.129418 Eh
Sum of electronic and thermal Energies -1874.105942 Eh
Sum of electronic and thermal Enthalpies -1874.104998 Eh
Sum of electronic and thermal Free Energies -1874.183961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1624 1.0689 0.5104 2.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5151 -160.0202 -150.1706 2.4137 -0.0025 -5.5259

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