GENERAL INFO

Title: 000004878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 1 N 5
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: -1313.81104956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6539 -0.1116 -0.0002 0.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4805 -132.0842 -123.7705 -13.7474 0.0143 0.0338

JOB |

Energies

Energy Value Units
SCF Done: -1313.81105061 Eh
Zero-point correction 0.288524 Eh
Thermal correction to Energy 0.306962 Eh
Thermal correction to Enthalpy 0.307906 Eh
Thermal correction to Gibbs Free Energy 0.241917 Eh
Sum of electronic and zero-point Energies -1313.522527 Eh
Sum of electronic and thermal Energies -1313.504088 Eh
Sum of electronic and thermal Enthalpies -1313.503144 Eh
Sum of electronic and thermal Free Energies -1313.569133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6526 -0.1189 -0.0005 0.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5451 -132.4117 -123.7707 -13.8861 0.0015 0.0241

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