GENERAL INFO

Title: 000071812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1366.41119797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9919 -0.0294 1.2530 2.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3616 -147.9658 -138.0455 -10.8682 -4.0704 -3.1612

JOB |

Energies

Energy Value Units
SCF Done: -1366.41118082 Eh
Zero-point correction 0.409754 Eh
Thermal correction to Energy 0.432948 Eh
Thermal correction to Enthalpy 0.433892 Eh
Thermal correction to Gibbs Free Energy 0.355306 Eh
Sum of electronic and zero-point Energies -1366.001427 Eh
Sum of electronic and thermal Energies -1365.978233 Eh
Sum of electronic and thermal Enthalpies -1365.977288 Eh
Sum of electronic and thermal Free Energies -1366.055875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9353 -0.6979 1.1450 2.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5134 -142.5929 -139.0273 -8.6530 -6.3484 -2.7618

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