GENERAL INFO

Title: 000193253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 3 O 2
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: -1470.03832434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3852 -1.1305 -1.5389 2.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0483 -140.9311 -150.1097 -1.1423 -7.2674 12.0006

JOB |

Energies

Energy Value Units
SCF Done: -1470.03833904 Eh
Zero-point correction 0.326870 Eh
Thermal correction to Energy 0.347727 Eh
Thermal correction to Enthalpy 0.348671 Eh
Thermal correction to Gibbs Free Energy 0.277167 Eh
Sum of electronic and zero-point Energies -1469.711469 Eh
Sum of electronic and thermal Energies -1469.690612 Eh
Sum of electronic and thermal Enthalpies -1469.689668 Eh
Sum of electronic and thermal Free Energies -1469.761172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3682 -1.1241 -1.5588 2.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8569 -141.4531 -149.1598 -0.0693 -8.5998 12.2572

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