GENERAL INFO

Title: 000042628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 2 N 2 O 2
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: -1685.10102961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4787 -2.6879 -0.8083 2.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0456 -133.9373 -132.5206 -1.2050 12.7683 8.0164

JOB |

Energies

Energy Value Units
SCF Done: -1685.10102780 Eh
Zero-point correction 0.295616 Eh
Thermal correction to Energy 0.315088 Eh
Thermal correction to Enthalpy 0.316032 Eh
Thermal correction to Gibbs Free Energy 0.243342 Eh
Sum of electronic and zero-point Energies -1684.805412 Eh
Sum of electronic and thermal Energies -1684.785940 Eh
Sum of electronic and thermal Enthalpies -1684.784996 Eh
Sum of electronic and thermal Free Energies -1684.857686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2621 -2.5902 -1.1534 2.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0607 -134.3692 -126.7525 -6.6119 13.2869 5.7311

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