GENERAL INFO

Title: 000023163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1060.70073897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5220 -1.2933 -1.5003 2.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5647 -151.0499 -140.4239 -12.0214 -7.5376 0.8933

JOB |

Energies

Energy Value Units
SCF Done: -1060.70074487 Eh
Zero-point correction 0.479829 Eh
Thermal correction to Energy 0.506624 Eh
Thermal correction to Enthalpy 0.507568 Eh
Thermal correction to Gibbs Free Energy 0.421669 Eh
Sum of electronic and zero-point Energies -1060.220916 Eh
Sum of electronic and thermal Energies -1060.194121 Eh
Sum of electronic and thermal Enthalpies -1060.193177 Eh
Sum of electronic and thermal Free Energies -1060.279076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9823 -0.7378 -1.6390 2.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6143 -136.9665 -142.8391 -6.3630 -7.7388 4.1404

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