GENERAL INFO

Title: 000135679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1394.95182736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4161 4.0471 3.3681 7.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8671 -140.7156 -149.0636 8.0740 4.6968 -1.1694

JOB |

Energies

Energy Value Units
SCF Done: -1394.95184379 Eh
Zero-point correction 0.322496 Eh
Thermal correction to Energy 0.343427 Eh
Thermal correction to Enthalpy 0.344371 Eh
Thermal correction to Gibbs Free Energy 0.270457 Eh
Sum of electronic and zero-point Energies -1394.629348 Eh
Sum of electronic and thermal Energies -1394.608417 Eh
Sum of electronic and thermal Enthalpies -1394.607473 Eh
Sum of electronic and thermal Free Energies -1394.681387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6291 6.4558 1.4874 7.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8957 -138.3640 -147.1468 -0.3298 2.5947 -2.8062

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