GENERAL INFO

Title: 000213920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O
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: -959.955888010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4012 -2.0974 -2.6832 3.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5118 -129.6010 -141.4994 5.8432 6.5510 -6.6058

JOB |

Energies

Energy Value Units
SCF Done: -959.955863585 Eh
Zero-point correction 0.396210 Eh
Thermal correction to Energy 0.416854 Eh
Thermal correction to Enthalpy 0.417799 Eh
Thermal correction to Gibbs Free Energy 0.344062 Eh
Sum of electronic and zero-point Energies -959.559654 Eh
Sum of electronic and thermal Energies -959.539009 Eh
Sum of electronic and thermal Enthalpies -959.538065 Eh
Sum of electronic and thermal Free Energies -959.611802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5137 1.9710 -2.3634 3.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7060 -134.6370 -139.3760 1.3649 -0.9359 8.9767

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