GENERAL INFO

Title: 000037367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 3 O 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: -1583.28787537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1862 0.6593 0.9570 1.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7799 -133.9463 -170.6155 -8.6100 -12.7880 1.8710

JOB |

Energies

Energy Value Units
SCF Done: -1583.28783309 Eh
Zero-point correction 0.334836 Eh
Thermal correction to Energy 0.359347 Eh
Thermal correction to Enthalpy 0.360291 Eh
Thermal correction to Gibbs Free Energy 0.277751 Eh
Sum of electronic and zero-point Energies -1582.952997 Eh
Sum of electronic and thermal Energies -1582.928486 Eh
Sum of electronic and thermal Enthalpies -1582.927542 Eh
Sum of electronic and thermal Free Energies -1583.010082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1534 -0.4629 -1.1013 1.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8528 -135.9633 -167.5298 6.7004 16.0993 5.3739

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