GENERAL INFO

Title: 000135669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68788
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: -1394.95095851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6521 -1.3296 -2.2513 6.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1441 -128.8378 -144.8825 10.7648 -2.1155 -4.4493

JOB |

Energies

Energy Value Units
SCF Done: -1394.95090141 Eh
Zero-point correction 0.322812 Eh
Thermal correction to Energy 0.343497 Eh
Thermal correction to Enthalpy 0.344441 Eh
Thermal correction to Gibbs Free Energy 0.271366 Eh
Sum of electronic and zero-point Energies -1394.628090 Eh
Sum of electronic and thermal Energies -1394.607404 Eh
Sum of electronic and thermal Enthalpies -1394.606460 Eh
Sum of electronic and thermal Free Energies -1394.679535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4517 -2.3756 1.8476 6.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9188 -133.6854 -144.7294 -10.0724 -2.5852 4.8899

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