GENERAL INFO

Title: 000150542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 4 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: -1450.24779310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8248 0.8303 -2.5731 6.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5685 -127.4986 -155.8425 -19.0720 10.7105 -3.6577

JOB |

Energies

Energy Value Units
SCF Done: -1450.24781791 Eh
Zero-point correction 0.339410 Eh
Thermal correction to Energy 0.361721 Eh
Thermal correction to Enthalpy 0.362665 Eh
Thermal correction to Gibbs Free Energy 0.284331 Eh
Sum of electronic and zero-point Energies -1449.908408 Eh
Sum of electronic and thermal Energies -1449.886097 Eh
Sum of electronic and thermal Enthalpies -1449.885153 Eh
Sum of electronic and thermal Free Energies -1449.963487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9658 -1.8714 1.4643 6.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6266 -129.4189 -154.0559 21.5374 -4.0122 5.2967

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