GENERAL INFO

Title: 000025249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 N 2 O 1
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: -1002.79540041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9363 1.8059 -0.7890 2.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4394 -137.6482 -147.6812 18.4839 7.5676 0.5673

JOB |

Energies

Energy Value Units
SCF Done: -1002.79544319 Eh
Zero-point correction 0.493418 Eh
Thermal correction to Energy 0.515568 Eh
Thermal correction to Enthalpy 0.516512 Eh
Thermal correction to Gibbs Free Energy 0.445053 Eh
Sum of electronic and zero-point Energies -1002.302025 Eh
Sum of electronic and thermal Energies -1002.279875 Eh
Sum of electronic and thermal Enthalpies -1002.278931 Eh
Sum of electronic and thermal Free Energies -1002.350390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9179 1.8165 -0.7864 2.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0824 -138.1535 -147.7527 19.2885 7.6673 0.2775

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