GENERAL INFO

Title: 000151817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1264.12273962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.0237 -0.3900 -0.1269 25.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
38.0007 -114.7354 -102.8205 -5.2668 -3.1285 -3.0943

JOB |

Energies

Energy Value Units
SCF Done: -1264.12270025 Eh
Zero-point correction 0.321856 Eh
Thermal correction to Energy 0.342161 Eh
Thermal correction to Enthalpy 0.343105 Eh
Thermal correction to Gibbs Free Energy 0.269973 Eh
Sum of electronic and zero-point Energies -1263.800844 Eh
Sum of electronic and thermal Energies -1263.780539 Eh
Sum of electronic and thermal Enthalpies -1263.779595 Eh
Sum of electronic and thermal Free Energies -1263.852727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.0592 1.0064 1.5951 25.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
37.7465 -101.9971 -114.2334 -6.4836 -13.6079 2.0321

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