GENERAL INFO

Title: 000030012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21119
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: -1264.96831522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5166 4.7566 2.5009 5.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8602 -121.7607 -124.1518 12.1368 2.9827 -1.4134

JOB |

Energies

Energy Value Units
SCF Done: -1264.96825129 Eh
Zero-point correction 0.329661 Eh
Thermal correction to Energy 0.351036 Eh
Thermal correction to Enthalpy 0.351980 Eh
Thermal correction to Gibbs Free Energy 0.275457 Eh
Sum of electronic and zero-point Energies -1264.638590 Eh
Sum of electronic and thermal Energies -1264.617215 Eh
Sum of electronic and thermal Enthalpies -1264.616271 Eh
Sum of electronic and thermal Free Energies -1264.692794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8719 5.0046 -1.3860 5.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1015 -119.4983 -123.1999 -12.4924 0.5777 0.7125

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