GENERAL INFO

Title: 000213429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26ClNO2
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: -1441.54853719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9065 2.9496 1.1660 3.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1836 -160.9558 -146.5369 4.7665 4.0115 3.6000

JOB |

Energies

Energy Value Units
SCF Done: -1441.54850980 Eh
Zero-point correction 0.414135 Eh
Thermal correction to Energy 0.439517 Eh
Thermal correction to Enthalpy 0.440461 Eh
Thermal correction to Gibbs Free Energy 0.354158 Eh
Sum of electronic and zero-point Energies -1441.134374 Eh
Sum of electronic and thermal Energies -1441.108993 Eh
Sum of electronic and thermal Enthalpies -1441.108049 Eh
Sum of electronic and thermal Free Energies -1441.194352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1711 1.7304 0.7987 3.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7134 -151.6657 -146.4258 8.2706 0.8570 6.5926

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