GENERAL INFO

Title: 000034364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21325
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: -1356.88530960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0225 1.2204 0.4202 6.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4883 -122.2721 -140.1777 -2.1204 2.3085 -0.5860

JOB |

Energies

Energy Value Units
SCF Done: -1356.88521036 Eh
Zero-point correction 0.317619 Eh
Thermal correction to Energy 0.337524 Eh
Thermal correction to Enthalpy 0.338468 Eh
Thermal correction to Gibbs Free Energy 0.267612 Eh
Sum of electronic and zero-point Energies -1356.567591 Eh
Sum of electronic and thermal Energies -1356.547687 Eh
Sum of electronic and thermal Enthalpies -1356.546742 Eh
Sum of electronic and thermal Free Energies -1356.617598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8895 -1.7656 0.3556 6.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1878 -123.6451 -140.2429 -5.5908 -2.4092 0.4102

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