GENERAL INFO

Title: 000256866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20ClN3O2
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: -1509.37714534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1797 -5.2232 0.9180 5.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1956 -141.8214 -149.5430 -5.0241 -0.2558 -0.7121

JOB |

Energies

Energy Value Units
SCF Done: -1509.37705045 Eh
Zero-point correction 0.357418 Eh
Thermal correction to Energy 0.379603 Eh
Thermal correction to Enthalpy 0.380547 Eh
Thermal correction to Gibbs Free Energy 0.303506 Eh
Sum of electronic and zero-point Energies -1509.019632 Eh
Sum of electronic and thermal Energies -1508.997447 Eh
Sum of electronic and thermal Enthalpies -1508.996503 Eh
Sum of electronic and thermal Free Energies -1509.073545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6874 4.4547 1.0417 5.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6971 -151.5488 -150.1573 -10.1004 -1.3785 -1.7988

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