GENERAL INFO

Title: 000295383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClN2O3
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: -1491.18981647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5883 -3.7314 -1.6491 4.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1383 -148.5731 -149.1176 11.0860 5.9560 5.2503

JOB |

Energies

Energy Value Units
SCF Done: -1491.18977430 Eh
Zero-point correction 0.336483 Eh
Thermal correction to Energy 0.359910 Eh
Thermal correction to Enthalpy 0.360855 Eh
Thermal correction to Gibbs Free Energy 0.279481 Eh
Sum of electronic and zero-point Energies -1490.853291 Eh
Sum of electronic and thermal Energies -1490.829864 Eh
Sum of electronic and thermal Enthalpies -1490.828920 Eh
Sum of electronic and thermal Free Energies -1490.910293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6457 4.0463 0.2911 4.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6635 -146.1123 -153.2937 13.5761 0.0272 -2.2717

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