GENERAL INFO

Title: 000241338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O
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: -962.316476006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8830 -0.0349 0.2858 1.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7296 -126.6592 -140.0799 13.9709 5.0379 0.3221

JOB |

Energies

Energy Value Units
SCF Done: -962.316518486 Eh
Zero-point correction 0.443008 Eh
Thermal correction to Energy 0.463478 Eh
Thermal correction to Enthalpy 0.464423 Eh
Thermal correction to Gibbs Free Energy 0.396098 Eh
Sum of electronic and zero-point Energies -961.873510 Eh
Sum of electronic and thermal Energies -961.853040 Eh
Sum of electronic and thermal Enthalpies -961.852096 Eh
Sum of electronic and thermal Free Energies -961.920420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8814 0.0283 0.2976 1.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1133 -126.6638 -140.1548 14.1610 -5.0383 0.0492

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