GENERAL INFO

Title: 000046638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 1 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: -1665.65399889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0548 -4.2132 -1.1540 5.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7752 -123.2121 -121.4385 -3.3570 -5.4416 -2.9983

JOB |

Energies

Energy Value Units
SCF Done: -1665.65399620 Eh
Zero-point correction 0.251000 Eh
Thermal correction to Energy 0.270795 Eh
Thermal correction to Enthalpy 0.271739 Eh
Thermal correction to Gibbs Free Energy 0.197597 Eh
Sum of electronic and zero-point Energies -1665.402997 Eh
Sum of electronic and thermal Energies -1665.383201 Eh
Sum of electronic and thermal Enthalpies -1665.382257 Eh
Sum of electronic and thermal Free Energies -1665.456399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0956 -4.2692 0.7265 5.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8699 -122.7050 -121.4150 5.9135 -5.1061 3.0907

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