GENERAL INFO

Title: 000239125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O
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: -1075.30102491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5079 1.3371 -0.1858 1.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2646 -130.7618 -149.3669 -4.4839 1.5825 -1.6894

JOB |

Energies

Energy Value Units
SCF Done: -1075.30088264 Eh
Zero-point correction 0.431234 Eh
Thermal correction to Energy 0.456999 Eh
Thermal correction to Enthalpy 0.457943 Eh
Thermal correction to Gibbs Free Energy 0.372498 Eh
Sum of electronic and zero-point Energies -1074.869649 Eh
Sum of electronic and thermal Energies -1074.843884 Eh
Sum of electronic and thermal Enthalpies -1074.842939 Eh
Sum of electronic and thermal Free Energies -1074.928385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4239 -1.2563 0.5676 1.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7582 -133.3488 -147.5194 3.7108 -0.8869 -5.7721

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