GENERAL INFO

Title: 000114059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -985.448038143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4455 0.4016 1.2372 1.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6444 -137.5634 -147.8665 9.9794 -1.3049 5.2696

JOB |

Energies

Energy Value Units
SCF Done: -985.448003429 Eh
Zero-point correction 0.479906 Eh
Thermal correction to Energy 0.502830 Eh
Thermal correction to Enthalpy 0.503774 Eh
Thermal correction to Gibbs Free Energy 0.428789 Eh
Sum of electronic and zero-point Energies -984.968097 Eh
Sum of electronic and thermal Energies -984.945174 Eh
Sum of electronic and thermal Enthalpies -984.944229 Eh
Sum of electronic and thermal Free Energies -985.019214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4260 -0.4937 1.2101 1.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9098 -136.5353 -148.6577 9.9043 1.9076 -4.5548

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