GENERAL INFO

Title: 000043485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 35 N 1 O 2
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: -1063.07299762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6064 -0.4632 -1.0453 1.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6864 -152.2274 -155.8496 -4.5712 0.8064 4.1310

JOB |

Energies

Energy Value Units
SCF Done: -1063.07304237 Eh
Zero-point correction 0.522338 Eh
Thermal correction to Energy 0.551199 Eh
Thermal correction to Enthalpy 0.552143 Eh
Thermal correction to Gibbs Free Energy 0.459956 Eh
Sum of electronic and zero-point Energies -1062.550704 Eh
Sum of electronic and thermal Energies -1062.521843 Eh
Sum of electronic and thermal Enthalpies -1062.520899 Eh
Sum of electronic and thermal Free Energies -1062.613086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6381 -0.4350 1.0386 1.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6924 -152.0935 -154.9702 6.0881 2.1356 -3.9647

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