GENERAL INFO

Title: 000050580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32815
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: -1115.04351581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3962 3.7462 -0.4734 3.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5912 -153.5794 -154.7967 -11.6788 -2.2983 -1.6235

JOB |

Energies

Energy Value Units
SCF Done: -1115.04326704 Eh
Zero-point correction 0.491927 Eh
Thermal correction to Energy 0.517336 Eh
Thermal correction to Enthalpy 0.518280 Eh
Thermal correction to Gibbs Free Energy 0.432382 Eh
Sum of electronic and zero-point Energies -1114.551340 Eh
Sum of electronic and thermal Energies -1114.525931 Eh
Sum of electronic and thermal Enthalpies -1114.524987 Eh
Sum of electronic and thermal Free Energies -1114.610885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7995 3.6841 0.4576 3.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3111 -156.6865 -154.7681 8.7519 -2.7045 1.4087

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