GENERAL INFO

Title: 000215161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31NO2
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: -1060.68275197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8763 1.2264 -0.0140 1.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2830 -138.2067 -155.3605 -3.6571 8.0475 7.2026

JOB |

Energies

Energy Value Units
SCF Done: -1060.68257732 Eh
Zero-point correction 0.480936 Eh
Thermal correction to Energy 0.505466 Eh
Thermal correction to Enthalpy 0.506411 Eh
Thermal correction to Gibbs Free Energy 0.423978 Eh
Sum of electronic and zero-point Energies -1060.201641 Eh
Sum of electronic and thermal Energies -1060.177111 Eh
Sum of electronic and thermal Enthalpies -1060.176167 Eh
Sum of electronic and thermal Free Energies -1060.258599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6895 -1.3111 -0.2766 1.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7807 -145.2475 -158.7474 -2.5246 1.0837 -8.6303

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