GENERAL INFO

Title: 000190442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 3 O 2
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: -1470.10667568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2171 -6.3767 -1.7589 6.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0304 -146.3956 -150.3851 -14.8052 -10.4519 6.9779

JOB |

Energies

Energy Value Units
SCF Done: -1470.10666484 Eh
Zero-point correction 0.327108 Eh
Thermal correction to Energy 0.349520 Eh
Thermal correction to Enthalpy 0.350464 Eh
Thermal correction to Gibbs Free Energy 0.272216 Eh
Sum of electronic and zero-point Energies -1469.779556 Eh
Sum of electronic and thermal Energies -1469.757145 Eh
Sum of electronic and thermal Enthalpies -1469.756201 Eh
Sum of electronic and thermal Free Energies -1469.834449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1915 -6.4164 -1.6120 6.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6877 -144.5441 -150.7888 -16.4668 -10.2877 7.7317

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