GENERAL INFO

Title: 000230501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O
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: -997.989555948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1185 0.4354 -1.8396 2.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4372 -132.9307 -138.9010 -3.9151 -0.2536 -5.5034

JOB |

Energies

Energy Value Units
SCF Done: -997.989644366 Eh
Zero-point correction 0.397714 Eh
Thermal correction to Energy 0.419556 Eh
Thermal correction to Enthalpy 0.420500 Eh
Thermal correction to Gibbs Free Energy 0.345300 Eh
Sum of electronic and zero-point Energies -997.591931 Eh
Sum of electronic and thermal Energies -997.570088 Eh
Sum of electronic and thermal Enthalpies -997.569144 Eh
Sum of electronic and thermal Free Energies -997.644344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6213 -2.1547 -1.7413 2.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5573 -135.2146 -139.5596 2.3566 -4.0477 2.8045

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