GENERAL INFO

Title: 000049909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 2 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1778.17277771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9649 0.5576 2.1707 3.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4033 -128.1815 -141.2785 -4.4266 7.7974 6.4682

JOB |

Energies

Energy Value Units
SCF Done: -1778.17286003 Eh
Zero-point correction 0.299180 Eh
Thermal correction to Energy 0.321462 Eh
Thermal correction to Enthalpy 0.322406 Eh
Thermal correction to Gibbs Free Energy 0.245662 Eh
Sum of electronic and zero-point Energies -1777.873680 Eh
Sum of electronic and thermal Energies -1777.851398 Eh
Sum of electronic and thermal Enthalpies -1777.850454 Eh
Sum of electronic and thermal Free Energies -1777.927198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1352 -1.3725 -1.4474 3.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6079 -125.8140 -144.6303 -0.5880 -8.3799 -2.8825

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