GENERAL INFO

Title: 000060010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 O 3
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: -1115.04749539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1389 -1.1463 -0.0703 1.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1806 -142.2966 -153.4763 -6.7286 -5.0392 1.1530

JOB |

Energies

Energy Value Units
SCF Done: -1115.04741489 Eh
Zero-point correction 0.491149 Eh
Thermal correction to Energy 0.517601 Eh
Thermal correction to Enthalpy 0.518545 Eh
Thermal correction to Gibbs Free Energy 0.430330 Eh
Sum of electronic and zero-point Energies -1114.556266 Eh
Sum of electronic and thermal Energies -1114.529814 Eh
Sum of electronic and thermal Enthalpies -1114.528870 Eh
Sum of electronic and thermal Free Energies -1114.617085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1218 1.1486 0.0640 1.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3917 -141.5009 -153.5916 -7.6286 4.1566 0.2609

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