GENERAL INFO

Title: 000212869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30N2O2
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: -1038.64177741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4519 0.9680 2.4793 3.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8483 -145.5734 -142.0156 -2.3535 1.5493 -2.0963

JOB |

Energies

Energy Value Units
SCF Done: -1038.64177645 Eh
Zero-point correction 0.466589 Eh
Thermal correction to Energy 0.490284 Eh
Thermal correction to Enthalpy 0.491229 Eh
Thermal correction to Gibbs Free Energy 0.411360 Eh
Sum of electronic and zero-point Energies -1038.175187 Eh
Sum of electronic and thermal Energies -1038.151492 Eh
Sum of electronic and thermal Enthalpies -1038.150548 Eh
Sum of electronic and thermal Free Energies -1038.230416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4129 -0.9304 2.5310 3.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2524 -145.2497 -142.0728 -2.4063 -1.1661 2.0780

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