GENERAL INFO

Title: 000200395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1801.37390443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0189 -0.5781 1.9764 3.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7417 -148.3029 -148.5869 -12.0321 3.9312 1.1004

JOB |

Energies

Energy Value Units
SCF Done: -1801.37393209 Eh
Zero-point correction 0.343026 Eh
Thermal correction to Energy 0.364389 Eh
Thermal correction to Enthalpy 0.365334 Eh
Thermal correction to Gibbs Free Energy 0.289189 Eh
Sum of electronic and zero-point Energies -1801.030906 Eh
Sum of electronic and thermal Energies -1801.009543 Eh
Sum of electronic and thermal Enthalpies -1801.008598 Eh
Sum of electronic and thermal Free Energies -1801.084743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0005 -1.9685 -0.6904 3.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9272 -147.7558 -147.7341 -4.7687 -11.6439 -0.8399

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