GENERAL INFO

Title: 000154340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 1 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: -1135.78299599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2576 -0.1440 -2.3975 2.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2171 -144.8744 -160.5756 -2.6731 -4.1724 -7.8916

JOB |

Energies

Energy Value Units
SCF Done: -1135.78298134 Eh
Zero-point correction 0.481757 Eh
Thermal correction to Energy 0.509341 Eh
Thermal correction to Enthalpy 0.510285 Eh
Thermal correction to Gibbs Free Energy 0.421829 Eh
Sum of electronic and zero-point Energies -1135.301224 Eh
Sum of electronic and thermal Energies -1135.273641 Eh
Sum of electronic and thermal Enthalpies -1135.272696 Eh
Sum of electronic and thermal Free Energies -1135.361152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2922 -0.1029 -2.3956 2.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6323 -143.2721 -161.3649 -2.7171 5.1794 5.7750

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