GENERAL INFO

Title: 000050270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32991
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: -1115.03899018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5728 -4.5032 0.6141 4.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5662 -151.1020 -153.0844 11.0957 1.6267 1.2846

JOB |

Energies

Energy Value Units
SCF Done: -1115.03890080 Eh
Zero-point correction 0.491558 Eh
Thermal correction to Energy 0.517956 Eh
Thermal correction to Enthalpy 0.518900 Eh
Thermal correction to Gibbs Free Energy 0.430944 Eh
Sum of electronic and zero-point Energies -1114.547343 Eh
Sum of electronic and thermal Energies -1114.520945 Eh
Sum of electronic and thermal Enthalpies -1114.520000 Eh
Sum of electronic and thermal Free Energies -1114.607956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0595 4.4474 -0.3028 4.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2386 -148.7434 -152.9328 -12.0014 -2.1327 1.3117

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