GENERAL INFO

Title: 000251800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30ClNO2
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: -1443.95067259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2839 2.7651 0.1603 3.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1680 -153.9496 -148.4661 -5.8315 2.2222 2.7903

JOB |

Energies

Energy Value Units
SCF Done: -1443.95043149 Eh
Zero-point correction 0.463425 Eh
Thermal correction to Energy 0.487527 Eh
Thermal correction to Enthalpy 0.488471 Eh
Thermal correction to Gibbs Free Energy 0.408614 Eh
Sum of electronic and zero-point Energies -1443.487007 Eh
Sum of electronic and thermal Energies -1443.462904 Eh
Sum of electronic and thermal Enthalpies -1443.461960 Eh
Sum of electronic and thermal Free Energies -1443.541818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8911 2.3951 0.0778 3.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6466 -152.1713 -148.6929 1.3519 3.6950 2.3120

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