GENERAL INFO

Title: 000014396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 3 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: -1356.87003361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6461 -1.2961 0.4919 1.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9884 -151.8512 -138.5953 -4.4012 -5.3103 8.0569

JOB |

Energies

Energy Value Units
SCF Done: -1356.87004050 Eh
Zero-point correction 0.317475 Eh
Thermal correction to Energy 0.337518 Eh
Thermal correction to Enthalpy 0.338462 Eh
Thermal correction to Gibbs Free Energy 0.267923 Eh
Sum of electronic and zero-point Energies -1356.552566 Eh
Sum of electronic and thermal Energies -1356.532523 Eh
Sum of electronic and thermal Enthalpies -1356.531579 Eh
Sum of electronic and thermal Free Energies -1356.602118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1183 0.8767 -0.5651 1.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5530 -147.7870 -139.6272 -12.6110 8.7185 6.0960

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