GENERAL INFO

Title: 000241339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30N2O
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: -963.529916248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9333 0.2774 -0.1962 1.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2936 -129.6176 -140.2865 -14.3013 -7.5871 0.8843

JOB |

Energies

Energy Value Units
SCF Done: -963.529925133 Eh
Zero-point correction 0.466842 Eh
Thermal correction to Energy 0.487423 Eh
Thermal correction to Enthalpy 0.488367 Eh
Thermal correction to Gibbs Free Energy 0.420055 Eh
Sum of electronic and zero-point Energies -963.063083 Eh
Sum of electronic and thermal Energies -963.042502 Eh
Sum of electronic and thermal Enthalpies -963.041558 Eh
Sum of electronic and thermal Free Energies -963.109870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9333 0.2676 0.2096 1.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6473 -129.7267 -140.3966 14.5752 -7.8027 -0.6926

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