GENERAL INFO

Title: 000269114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2
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: -1002.56733607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3681 0.3902 -1.0886 1.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9899 -147.6248 -154.0280 1.2678 -5.4602 0.9059

JOB |

Energies

Energy Value Units
SCF Done: -1002.56732572 Eh
Zero-point correction 0.477314 Eh
Thermal correction to Energy 0.500113 Eh
Thermal correction to Enthalpy 0.501057 Eh
Thermal correction to Gibbs Free Energy 0.424467 Eh
Sum of electronic and zero-point Energies -1002.090012 Eh
Sum of electronic and thermal Energies -1002.067213 Eh
Sum of electronic and thermal Enthalpies -1002.066269 Eh
Sum of electronic and thermal Free Energies -1002.142859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3886 0.4656 1.0315 1.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1402 -147.6547 -154.0977 -1.5916 -4.9155 -1.0800

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