GENERAL INFO

Title: 000054260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 N 1 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: -949.891376418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1459 0.7416 0.2202 1.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1323 -148.3752 -135.0565 -10.0203 -3.3239 0.3317

JOB |

Energies

Energy Value Units
SCF Done: -949.891347845 Eh
Zero-point correction 0.513985 Eh
Thermal correction to Energy 0.539091 Eh
Thermal correction to Enthalpy 0.540035 Eh
Thermal correction to Gibbs Free Energy 0.458548 Eh
Sum of electronic and zero-point Energies -949.377363 Eh
Sum of electronic and thermal Energies -949.352257 Eh
Sum of electronic and thermal Enthalpies -949.351313 Eh
Sum of electronic and thermal Free Energies -949.432800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1413 0.7699 0.1228 1.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8965 -148.2636 -135.1767 -10.1478 -2.0762 1.8440

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