GENERAL INFO

Title: 000066635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 1 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: -1359.86180887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4939 3.8586 0.5602 3.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8281 -144.5506 -126.4352 -17.6162 -2.9325 -4.8023

JOB |

Energies

Energy Value Units
SCF Done: -1359.86175552 Eh
Zero-point correction 0.320079 Eh
Thermal correction to Energy 0.342596 Eh
Thermal correction to Enthalpy 0.343540 Eh
Thermal correction to Gibbs Free Energy 0.263351 Eh
Sum of electronic and zero-point Energies -1359.541676 Eh
Sum of electronic and thermal Energies -1359.519160 Eh
Sum of electronic and thermal Enthalpies -1359.518216 Eh
Sum of electronic and thermal Free Energies -1359.598404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3586 -3.9138 0.0246 3.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7168 -148.3857 -125.4428 -16.6550 0.2430 -0.0063

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