GENERAL INFO

Title: 000038631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24828
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: -1115.04791163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4798 1.2237 0.5328 1.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3244 -153.1861 -147.9159 4.1644 5.3940 1.4156

JOB |

Energies

Energy Value Units
SCF Done: -1115.04785398 Eh
Zero-point correction 0.491429 Eh
Thermal correction to Energy 0.517636 Eh
Thermal correction to Enthalpy 0.518581 Eh
Thermal correction to Gibbs Free Energy 0.431481 Eh
Sum of electronic and zero-point Energies -1114.556425 Eh
Sum of electronic and thermal Energies -1114.530218 Eh
Sum of electronic and thermal Enthalpies -1114.529273 Eh
Sum of electronic and thermal Free Energies -1114.616373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4788 -0.7542 1.1023 1.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3407 -147.6527 -154.2049 -6.3543 3.3225 0.0358

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