GENERAL INFO

Title: 000097418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1649.20675979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4380 -3.3593 1.5743 3.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8666 -142.4951 -127.1155 16.0203 -10.7878 -0.3465

JOB |

Energies

Energy Value Units
SCF Done: -1649.20679179 Eh
Zero-point correction 0.319322 Eh
Thermal correction to Energy 0.339419 Eh
Thermal correction to Enthalpy 0.340363 Eh
Thermal correction to Gibbs Free Energy 0.265555 Eh
Sum of electronic and zero-point Energies -1648.887470 Eh
Sum of electronic and thermal Energies -1648.867373 Eh
Sum of electronic and thermal Enthalpies -1648.866429 Eh
Sum of electronic and thermal Free Energies -1648.941236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1703 -3.0637 2.2530 3.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4606 -140.0104 -126.7593 15.7636 -14.6695 1.3134

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