GENERAL INFO

Title: 000131224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 3 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: -1318.95737918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7431 0.0959 -2.6988 4.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8415 -128.8432 -124.4892 3.7890 -13.4946 -3.2525

JOB |

Energies

Energy Value Units
SCF Done: -1318.95738561 Eh
Zero-point correction 0.324927 Eh
Thermal correction to Energy 0.344209 Eh
Thermal correction to Enthalpy 0.345153 Eh
Thermal correction to Gibbs Free Energy 0.273843 Eh
Sum of electronic and zero-point Energies -1318.632458 Eh
Sum of electronic and thermal Energies -1318.613177 Eh
Sum of electronic and thermal Enthalpies -1318.612233 Eh
Sum of electronic and thermal Free Energies -1318.683542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8850 0.8711 -2.3352 4.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6838 -130.0885 -121.2938 -3.1561 14.1447 -0.8493

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