GENERAL INFO

Title: 000004168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -1320.23398141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4974 -1.8935 3.3433 3.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0039 -129.3482 -130.6749 2.7737 -0.5208 4.0009

JOB |

Energies

Energy Value Units
SCF Done: -1320.23397854 Eh
Zero-point correction 0.346220 Eh
Thermal correction to Energy 0.369114 Eh
Thermal correction to Enthalpy 0.370058 Eh
Thermal correction to Gibbs Free Energy 0.291207 Eh
Sum of electronic and zero-point Energies -1319.887758 Eh
Sum of electronic and thermal Energies -1319.864865 Eh
Sum of electronic and thermal Enthalpies -1319.863920 Eh
Sum of electronic and thermal Free Energies -1319.942772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4447 -0.7611 -3.7727 3.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6193 -126.7171 -133.1831 -4.6674 -1.0271 -3.2300

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