GENERAL INFO

Title: 000245006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H33NO2
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: -1061.86434477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6543 1.6658 0.1343 1.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0632 -145.6039 -152.4558 -1.9539 -6.8812 -5.4609

JOB |

Energies

Energy Value Units
SCF Done: -1061.86430318 Eh
Zero-point correction 0.511765 Eh
Thermal correction to Energy 0.533539 Eh
Thermal correction to Enthalpy 0.534483 Eh
Thermal correction to Gibbs Free Energy 0.464238 Eh
Sum of electronic and zero-point Energies -1061.352538 Eh
Sum of electronic and thermal Energies -1061.330764 Eh
Sum of electronic and thermal Enthalpies -1061.329820 Eh
Sum of electronic and thermal Free Energies -1061.400065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6744 1.6522 -0.1914 1.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2838 -145.1502 -152.7285 1.6213 -6.9497 5.1202

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