GENERAL INFO

Title: 000257687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19ClN2
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: -1189.57400144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1982 1.8733 -0.8701 3.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8780 -109.1383 -120.2141 5.8457 6.5409 -5.9157

JOB |

Energies

Energy Value Units
SCF Done: -1189.57394566 Eh
Zero-point correction 0.312218 Eh
Thermal correction to Energy 0.330805 Eh
Thermal correction to Enthalpy 0.331749 Eh
Thermal correction to Gibbs Free Energy 0.263381 Eh
Sum of electronic and zero-point Energies -1189.261727 Eh
Sum of electronic and thermal Energies -1189.243141 Eh
Sum of electronic and thermal Enthalpies -1189.242196 Eh
Sum of electronic and thermal Free Energies -1189.310565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9699 -1.8810 1.4618 3.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2863 -110.8417 -118.0142 -7.4638 -4.3050 -5.6451

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