GENERAL INFO

Title: 000042363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 Cl 2 N 2 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: -1764.56899682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0090 -1.5916 3.6537 5.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7103 -149.8075 -141.0690 -0.5517 -4.4310 3.2979

JOB |

Energies

Energy Value Units
SCF Done: -1764.56888176 Eh
Zero-point correction 0.360644 Eh
Thermal correction to Energy 0.381614 Eh
Thermal correction to Enthalpy 0.382558 Eh
Thermal correction to Gibbs Free Energy 0.308243 Eh
Sum of electronic and zero-point Energies -1764.208238 Eh
Sum of electronic and thermal Energies -1764.187268 Eh
Sum of electronic and thermal Enthalpies -1764.186324 Eh
Sum of electronic and thermal Free Energies -1764.260639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9939 2.2059 -3.3372 5.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2652 -151.1199 -139.7670 -0.2785 1.9295 2.7469

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