GENERAL INFO

Title: 000200680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 1 N 1 O 1
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: -1173.76143463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1048 1.2772 0.3603 1.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3827 -111.2835 -109.3310 -1.6724 3.7875 -0.7546

JOB |

Energies

Energy Value Units
SCF Done: -1173.76142889 Eh
Zero-point correction 0.339125 Eh
Thermal correction to Energy 0.357627 Eh
Thermal correction to Enthalpy 0.358571 Eh
Thermal correction to Gibbs Free Energy 0.292021 Eh
Sum of electronic and zero-point Energies -1173.422303 Eh
Sum of electronic and thermal Energies -1173.403802 Eh
Sum of electronic and thermal Enthalpies -1173.402858 Eh
Sum of electronic and thermal Free Energies -1173.469408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1394 -1.2334 -0.4031 1.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2490 -111.0204 -109.0938 0.3867 -2.7932 -0.9573

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