GENERAL INFO

Title: 000103818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 N 2 O 1
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: -1003.97991221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8560 2.0188 2.2878 4.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3120 -149.0827 -148.0373 -6.8384 -8.7300 1.7779

JOB |

Energies

Energy Value Units
SCF Done: -1003.97992272 Eh
Zero-point correction 0.509324 Eh
Thermal correction to Energy 0.535547 Eh
Thermal correction to Enthalpy 0.536492 Eh
Thermal correction to Gibbs Free Energy 0.451778 Eh
Sum of electronic and zero-point Energies -1003.470599 Eh
Sum of electronic and thermal Energies -1003.444375 Eh
Sum of electronic and thermal Enthalpies -1003.443431 Eh
Sum of electronic and thermal Free Energies -1003.528145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7436 2.4941 -1.9277 4.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0365 -148.0593 -148.7947 8.3970 -7.0316 -1.9395

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