GENERAL INFO

Title: 000216634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O
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: -1076.43469151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6846 -3.3176 -0.8620 3.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3483 -153.9215 -146.6183 -0.0814 -4.2186 -5.8468

JOB |

Energies

Energy Value Units
SCF Done: -1076.43457793 Eh
Zero-point correction 0.451647 Eh
Thermal correction to Energy 0.478513 Eh
Thermal correction to Enthalpy 0.479457 Eh
Thermal correction to Gibbs Free Energy 0.390149 Eh
Sum of electronic and zero-point Energies -1075.982931 Eh
Sum of electronic and thermal Energies -1075.956065 Eh
Sum of electronic and thermal Enthalpies -1075.955121 Eh
Sum of electronic and thermal Free Energies -1076.044429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4377 -1.2921 -3.2183 3.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2035 -145.4238 -155.9860 4.1053 -0.5387 -1.4786

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