GENERAL INFO

Title: 000060557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 N 2 O 2
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: -1077.90352038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9986 -4.1742 1.5066 5.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9864 -149.3245 -155.5126 11.6063 -10.8776 0.4801

JOB |

Energies

Energy Value Units
SCF Done: -1077.90350943 Eh
Zero-point correction 0.494018 Eh
Thermal correction to Energy 0.519992 Eh
Thermal correction to Enthalpy 0.520936 Eh
Thermal correction to Gibbs Free Energy 0.432756 Eh
Sum of electronic and zero-point Energies -1077.409491 Eh
Sum of electronic and thermal Energies -1077.383518 Eh
Sum of electronic and thermal Enthalpies -1077.382573 Eh
Sum of electronic and thermal Free Energies -1077.470753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9830 -4.1143 1.6919 5.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6763 -149.3819 -155.5958 10.1105 -11.2216 0.3512

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