GENERAL INFO

Title: 000099906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1723.16070256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0753 -1.3715 -1.4769 2.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7366 -134.7268 -129.3444 -2.8942 1.3557 6.1591

JOB |

Energies

Energy Value Units
SCF Done: -1723.16065258 Eh
Zero-point correction 0.301435 Eh
Thermal correction to Energy 0.321704 Eh
Thermal correction to Enthalpy 0.322648 Eh
Thermal correction to Gibbs Free Energy 0.250372 Eh
Sum of electronic and zero-point Energies -1722.859217 Eh
Sum of electronic and thermal Energies -1722.838949 Eh
Sum of electronic and thermal Enthalpies -1722.838004 Eh
Sum of electronic and thermal Free Energies -1722.910280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0469 -1.4397 -1.4121 2.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6544 -133.6030 -129.9384 -1.5774 2.9031 6.7473

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