GENERAL INFO

Title: 000224542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27ClN2O
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: -1421.68544801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9290 0.4236 3.1236 3.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3537 -143.1688 -152.1587 0.4619 -7.7196 -4.9325

JOB |

Energies

Energy Value Units
SCF Done: -1421.68543707 Eh
Zero-point correction 0.425909 Eh
Thermal correction to Energy 0.451857 Eh
Thermal correction to Enthalpy 0.452802 Eh
Thermal correction to Gibbs Free Energy 0.368875 Eh
Sum of electronic and zero-point Energies -1421.259528 Eh
Sum of electronic and thermal Energies -1421.233580 Eh
Sum of electronic and thermal Enthalpies -1421.232636 Eh
Sum of electronic and thermal Free Energies -1421.316562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9839 0.5563 3.0682 3.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6363 -143.6340 -150.6944 0.1267 -6.9728 -5.4229

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