GENERAL INFO

Title: 000205543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31N3
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: -1057.80392139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1990 0.1984 0.2721 0.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6844 -155.1187 -152.3423 -1.9055 3.1912 1.4936

JOB |

Energies

Energy Value Units
SCF Done: -1057.80389150 Eh
Zero-point correction 0.493503 Eh
Thermal correction to Energy 0.517339 Eh
Thermal correction to Enthalpy 0.518283 Eh
Thermal correction to Gibbs Free Energy 0.437860 Eh
Sum of electronic and zero-point Energies -1057.310388 Eh
Sum of electronic and thermal Energies -1057.286553 Eh
Sum of electronic and thermal Enthalpies -1057.285609 Eh
Sum of electronic and thermal Free Energies -1057.366031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2032 0.1843 -0.2793 0.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6529 -155.1477 -152.2457 2.0971 3.1943 -1.3371

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