GENERAL INFO

Title: 000071059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 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: -1357.85512695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0482 -2.8601 -3.6322 4.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3052 -143.9936 -146.9094 -2.4628 1.4405 -2.0192

JOB |

Energies

Energy Value Units
SCF Done: -1357.85516454 Eh
Zero-point correction 0.319781 Eh
Thermal correction to Energy 0.341103 Eh
Thermal correction to Enthalpy 0.342047 Eh
Thermal correction to Gibbs Free Energy 0.266882 Eh
Sum of electronic and zero-point Energies -1357.535384 Eh
Sum of electronic and thermal Energies -1357.514062 Eh
Sum of electronic and thermal Enthalpies -1357.513118 Eh
Sum of electronic and thermal Free Energies -1357.588283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0306 -4.6235 -0.0684 4.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3231 -144.7111 -143.1280 0.1970 2.9871 -0.1768

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