GENERAL INFO

Title: 000044782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 Cl 1 N 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: -1330.52072071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5410 -1.5909 2.4357 3.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2723 -138.8050 -149.3994 1.0420 5.6628 -2.5349

JOB |

Energies

Energy Value Units
SCF Done: -1330.52084865 Eh
Zero-point correction 0.434806 Eh
Thermal correction to Energy 0.458767 Eh
Thermal correction to Enthalpy 0.459711 Eh
Thermal correction to Gibbs Free Energy 0.382234 Eh
Sum of electronic and zero-point Energies -1330.086043 Eh
Sum of electronic and thermal Energies -1330.062082 Eh
Sum of electronic and thermal Enthalpies -1330.061138 Eh
Sum of electronic and thermal Free Energies -1330.138615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8320 -1.3985 -2.3524 3.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2324 -139.2316 -148.8646 -0.7342 5.2857 2.9681

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