GENERAL INFO

Title: 000173324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1724.35132933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5178 2.1943 -0.8488 2.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5787 -135.4901 -133.2923 -5.2745 -11.5887 -4.8421

JOB |

Energies

Energy Value Units
SCF Done: -1724.35117822 Eh
Zero-point correction 0.321977 Eh
Thermal correction to Energy 0.344289 Eh
Thermal correction to Enthalpy 0.345233 Eh
Thermal correction to Gibbs Free Energy 0.266433 Eh
Sum of electronic and zero-point Energies -1724.029202 Eh
Sum of electronic and thermal Energies -1724.006889 Eh
Sum of electronic and thermal Enthalpies -1724.005945 Eh
Sum of electronic and thermal Free Energies -1724.084746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9644 1.5968 -1.1954 2.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6490 -127.7737 -142.4928 -6.1415 -9.0549 -2.3983

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