GENERAL INFO

Title: 000032321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 1 N 1 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: -1248.93371533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3751 2.3134 1.7234 2.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0786 -131.6806 -115.5689 -7.0936 0.2943 -6.5772

JOB |

Energies

Energy Value Units
SCF Done: -1248.93358225 Eh
Zero-point correction 0.340364 Eh
Thermal correction to Energy 0.362086 Eh
Thermal correction to Enthalpy 0.363030 Eh
Thermal correction to Gibbs Free Energy 0.286225 Eh
Sum of electronic and zero-point Energies -1248.593218 Eh
Sum of electronic and thermal Energies -1248.571497 Eh
Sum of electronic and thermal Enthalpies -1248.570552 Eh
Sum of electronic and thermal Free Energies -1248.647357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1499 2.8588 -0.5162 2.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4977 -131.7438 -113.8688 7.0609 3.8990 -3.2513

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