GENERAL INFO

Title: 000030008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1264.96960710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2791 1.3713 0.1644 2.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1355 -116.4566 -122.7437 -4.0645 -3.3798 -3.5428

JOB |

Energies

Energy Value Units
SCF Done: -1264.96955823 Eh
Zero-point correction 0.330333 Eh
Thermal correction to Energy 0.351476 Eh
Thermal correction to Enthalpy 0.352421 Eh
Thermal correction to Gibbs Free Energy 0.276766 Eh
Sum of electronic and zero-point Energies -1264.639225 Eh
Sum of electronic and thermal Energies -1264.618082 Eh
Sum of electronic and thermal Enthalpies -1264.617138 Eh
Sum of electronic and thermal Free Energies -1264.692792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2378 -1.3554 -0.5069 2.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1777 -115.5178 -123.6962 3.0192 4.0216 -1.9991

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