GENERAL INFO

Title: 000200857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 1 N 2 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: -1420.49700334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2463 2.3489 0.2199 2.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0974 -143.3542 -156.1580 5.1298 1.1301 -2.2778

JOB |

Energies

Energy Value Units
SCF Done: -1420.49691289 Eh
Zero-point correction 0.408596 Eh
Thermal correction to Energy 0.431447 Eh
Thermal correction to Enthalpy 0.432391 Eh
Thermal correction to Gibbs Free Energy 0.352003 Eh
Sum of electronic and zero-point Energies -1420.088317 Eh
Sum of electronic and thermal Energies -1420.065466 Eh
Sum of electronic and thermal Enthalpies -1420.064522 Eh
Sum of electronic and thermal Free Energies -1420.144910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1747 2.3297 0.4101 2.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5039 -141.9756 -156.4697 3.9709 1.4531 -1.1812

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