GENERAL INFO

Title: 000208483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1060.11927421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1009 -1.2528 -0.4431 13.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6932 -120.6128 -130.2960 3.3477 4.4921 5.3170

JOB |

Energies

Energy Value Units
SCF Done: -1060.11924773 Eh
Zero-point correction 0.488691 Eh
Thermal correction to Energy 0.514622 Eh
Thermal correction to Enthalpy 0.515566 Eh
Thermal correction to Gibbs Free Energy 0.429271 Eh
Sum of electronic and zero-point Energies -1059.630557 Eh
Sum of electronic and thermal Energies -1059.604625 Eh
Sum of electronic and thermal Enthalpies -1059.603681 Eh
Sum of electronic and thermal Free Energies -1059.689977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3093 -1.1015 -1.4436 11.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2411 -120.4983 -129.6507 -3.6726 -7.9234 -4.2900

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