GENERAL INFO

Title: 000068786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 N 2 O 3
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: -1338.83361585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8049 -0.9183 -0.7185 3.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2582 -123.3634 -127.1290 -20.1162 -6.0272 -1.6297

JOB |

Energies

Energy Value Units
SCF Done: -1338.83361024 Eh
Zero-point correction 0.308698 Eh
Thermal correction to Energy 0.331039 Eh
Thermal correction to Enthalpy 0.331983 Eh
Thermal correction to Gibbs Free Energy 0.251435 Eh
Sum of electronic and zero-point Energies -1338.524912 Eh
Sum of electronic and thermal Energies -1338.502571 Eh
Sum of electronic and thermal Enthalpies -1338.501627 Eh
Sum of electronic and thermal Free Energies -1338.582176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7822 -1.0189 0.6675 3.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3720 -122.5886 -127.0660 20.4146 -5.2889 1.8075

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