GENERAL INFO

Title: 000151361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 2 N 2 O 4
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: -2028.03643335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7004 0.4687 -0.1089 1.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5808 -172.6184 -164.0436 -20.9142 -6.2737 19.6430

JOB |

Energies

Energy Value Units
SCF Done: -2028.03650410 Eh
Zero-point correction 0.375238 Eh
Thermal correction to Energy 0.402063 Eh
Thermal correction to Enthalpy 0.403007 Eh
Thermal correction to Gibbs Free Energy 0.310299 Eh
Sum of electronic and zero-point Energies -2027.661266 Eh
Sum of electronic and thermal Energies -2027.634441 Eh
Sum of electronic and thermal Enthalpies -2027.633497 Eh
Sum of electronic and thermal Free Energies -2027.726205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7022 0.4532 0.1442 1.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3623 -168.0678 -168.5269 21.4852 -3.7264 -20.3145

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