GENERAL INFO

Title: 000054099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34976
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: -1356.87105329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4150 -2.4576 1.2712 2.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7898 -137.5380 -139.8244 7.9414 -4.7463 4.0613

JOB |

Energies

Energy Value Units
SCF Done: -1356.87105270 Eh
Zero-point correction 0.317690 Eh
Thermal correction to Energy 0.337698 Eh
Thermal correction to Enthalpy 0.338642 Eh
Thermal correction to Gibbs Free Energy 0.268119 Eh
Sum of electronic and zero-point Energies -1356.553362 Eh
Sum of electronic and thermal Energies -1356.533355 Eh
Sum of electronic and thermal Enthalpies -1356.532411 Eh
Sum of electronic and thermal Free Energies -1356.602933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1309 -2.3311 1.5411 2.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2782 -132.8885 -140.9073 11.4415 -6.2125 2.6986

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