GENERAL INFO

Title: 000252670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159013
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: -963.581886103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9370 -1.1300 0.4285 1.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6767 -139.1169 -145.4632 6.8476 5.0608 4.4229

JOB |

Energies

Energy Value Units
SCF Done: -963.581771278 Eh
Zero-point correction 0.459907 Eh
Thermal correction to Energy 0.483876 Eh
Thermal correction to Enthalpy 0.484820 Eh
Thermal correction to Gibbs Free Energy 0.401872 Eh
Sum of electronic and zero-point Energies -963.121864 Eh
Sum of electronic and thermal Energies -963.097896 Eh
Sum of electronic and thermal Enthalpies -963.096951 Eh
Sum of electronic and thermal Free Energies -963.179899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9332 -1.0736 -0.5614 1.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6696 -138.0418 -146.4032 -6.9218 4.4386 -3.5432

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