GENERAL INFO

Title: 000099871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 2 N 3 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: -1928.63820004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5704 1.7147 3.4467 5.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8214 -162.2834 -149.6241 -7.5231 -3.8474 8.8365

JOB |

Energies

Energy Value Units
SCF Done: -1928.63816066 Eh
Zero-point correction 0.323431 Eh
Thermal correction to Energy 0.348301 Eh
Thermal correction to Enthalpy 0.349245 Eh
Thermal correction to Gibbs Free Energy 0.263118 Eh
Sum of electronic and zero-point Energies -1928.314730 Eh
Sum of electronic and thermal Energies -1928.289859 Eh
Sum of electronic and thermal Enthalpies -1928.288915 Eh
Sum of electronic and thermal Free Energies -1928.375043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3435 1.8306 -3.6111 5.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3151 -165.5379 -147.4777 11.3247 -7.1424 -7.2211

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