GENERAL INFO

Title: 000208924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 3 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: -1394.06642281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9399 1.5112 1.9189 3.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1934 -137.1434 -132.7309 -17.8974 -12.8522 -0.4555

JOB |

Energies

Energy Value Units
SCF Done: -1394.06639864 Eh
Zero-point correction 0.329629 Eh
Thermal correction to Energy 0.349330 Eh
Thermal correction to Enthalpy 0.350274 Eh
Thermal correction to Gibbs Free Energy 0.279076 Eh
Sum of electronic and zero-point Energies -1393.736770 Eh
Sum of electronic and thermal Energies -1393.717069 Eh
Sum of electronic and thermal Enthalpies -1393.716125 Eh
Sum of electronic and thermal Free Energies -1393.787323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9053 2.2553 1.0397 3.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5955 -136.7774 -133.3649 -20.7338 -5.3667 1.6520

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