GENERAL INFO

Title: 000201955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 Cl 1 N 7
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: -1582.57407352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8528 1.2012 0.7561 6.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9784 -148.5537 -170.2093 8.9424 -1.9630 9.2544

JOB |

Energies

Energy Value Units
SCF Done: -1582.57398189 Eh
Zero-point correction 0.457846 Eh
Thermal correction to Energy 0.483510 Eh
Thermal correction to Enthalpy 0.484455 Eh
Thermal correction to Gibbs Free Energy 0.399007 Eh
Sum of electronic and zero-point Energies -1582.116136 Eh
Sum of electronic and thermal Energies -1582.090471 Eh
Sum of electronic and thermal Enthalpies -1582.089527 Eh
Sum of electronic and thermal Free Energies -1582.174975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8050 -1.5705 -0.4404 6.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6703 -145.7387 -173.3709 -8.6464 3.2952 3.2161

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