GENERAL INFO

Title: 000173316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 N 2 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: -1117.14569955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1896 -1.6282 -1.5017 5.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6570 -163.4989 -155.6309 -9.1966 -9.4543 -2.2807

JOB |

Energies

Energy Value Units
SCF Done: -1117.14568608 Eh
Zero-point correction 0.522489 Eh
Thermal correction to Energy 0.548365 Eh
Thermal correction to Enthalpy 0.549309 Eh
Thermal correction to Gibbs Free Energy 0.468697 Eh
Sum of electronic and zero-point Energies -1116.623197 Eh
Sum of electronic and thermal Energies -1116.597321 Eh
Sum of electronic and thermal Enthalpies -1116.596377 Eh
Sum of electronic and thermal Free Energies -1116.676989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1991 1.5955 -1.5040 5.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3543 -163.3478 -155.7407 -9.0318 9.6621 2.3803

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