GENERAL INFO

Title: 000241217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32N2O2
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: -1039.91461056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -1.9918 0.0004 1.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8662 -145.0589 -157.9973 -0.0159 -11.3051 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1039.91469646 Eh
Zero-point correction 0.492273 Eh
Thermal correction to Energy 0.515215 Eh
Thermal correction to Enthalpy 0.516159 Eh
Thermal correction to Gibbs Free Energy 0.439069 Eh
Sum of electronic and zero-point Energies -1039.422423 Eh
Sum of electronic and thermal Energies -1039.399481 Eh
Sum of electronic and thermal Enthalpies -1039.398537 Eh
Sum of electronic and thermal Free Energies -1039.475628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0006 1.9919 1.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2930 -157.5654 -145.3816 -12.3908 -0.0008 -0.0006

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