GENERAL INFO

Title: 000244324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O2
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: -1150.50913078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0111 1.0520 2.6128 2.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9437 -159.9978 -154.9269 -6.4966 2.5986 -2.8118

JOB |

Energies

Energy Value Units
SCF Done: -1150.50918553 Eh
Zero-point correction 0.441728 Eh
Thermal correction to Energy 0.464928 Eh
Thermal correction to Enthalpy 0.465872 Eh
Thermal correction to Gibbs Free Energy 0.389024 Eh
Sum of electronic and zero-point Energies -1150.067458 Eh
Sum of electronic and thermal Energies -1150.044258 Eh
Sum of electronic and thermal Enthalpies -1150.043314 Eh
Sum of electronic and thermal Free Energies -1150.120161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0180 -0.7700 -2.7063 2.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6214 -159.0561 -155.4323 7.0301 -1.6813 -3.5430

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