GENERAL INFO

Title: 000002805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1365.22637808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2264 2.0142 0.6951 3.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6173 -136.0342 -140.5431 10.9310 5.8329 1.6014

JOB |

Energies

Energy Value Units
SCF Done: -1365.22643044 Eh
Zero-point correction 0.392046 Eh
Thermal correction to Energy 0.413740 Eh
Thermal correction to Enthalpy 0.414684 Eh
Thermal correction to Gibbs Free Energy 0.336597 Eh
Sum of electronic and zero-point Energies -1364.834384 Eh
Sum of electronic and thermal Energies -1364.812691 Eh
Sum of electronic and thermal Enthalpies -1364.811747 Eh
Sum of electronic and thermal Free Energies -1364.889833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3475 1.9028 -0.3444 3.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0127 -133.9705 -140.4851 -9.4261 3.6788 -1.8490

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