GENERAL INFO

Title: 000210161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1000.85162250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.7143 1.1391 1.4096 30.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
252.9587 -125.3832 -119.9692 5.3417 17.6654 -16.0961

JOB |

Energies

Energy Value Units
SCF Done: -1000.85155867 Eh
Zero-point correction 0.456454 Eh
Thermal correction to Energy 0.479528 Eh
Thermal correction to Enthalpy 0.480473 Eh
Thermal correction to Gibbs Free Energy 0.401501 Eh
Sum of electronic and zero-point Energies -1000.395104 Eh
Sum of electronic and thermal Energies -1000.372030 Eh
Sum of electronic and thermal Enthalpies -1000.371086 Eh
Sum of electronic and thermal Free Energies -1000.450058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.1822 0.9667 1.1289 27.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
231.7890 -106.4644 -139.1163 -13.4956 -8.0143 -3.0014

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