GENERAL INFO

Title: 000054488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34796
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: -1115.03346425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3704 3.9998 -2.2067 4.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1155 -151.2929 -151.7891 -4.6509 3.6369 -2.3453

JOB |

Energies

Energy Value Units
SCF Done: -1115.03346322 Eh
Zero-point correction 0.491542 Eh
Thermal correction to Energy 0.517927 Eh
Thermal correction to Enthalpy 0.518872 Eh
Thermal correction to Gibbs Free Energy 0.430833 Eh
Sum of electronic and zero-point Energies -1114.541921 Eh
Sum of electronic and thermal Energies -1114.515536 Eh
Sum of electronic and thermal Enthalpies -1114.514592 Eh
Sum of electronic and thermal Free Energies -1114.602630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3898 3.7709 2.5766 4.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2683 -152.0436 -151.5296 5.4007 4.0812 2.1500

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