GENERAL INFO

Title: 000025270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 1 O 1
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: -985.541202715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2801 0.2587 0.9154 2.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1222 -143.2988 -141.1262 -1.2907 -7.2507 0.2014

JOB |

Energies

Energy Value Units
SCF Done: -985.541100060 Eh
Zero-point correction 0.475629 Eh
Thermal correction to Energy 0.501443 Eh
Thermal correction to Enthalpy 0.502387 Eh
Thermal correction to Gibbs Free Energy 0.414653 Eh
Sum of electronic and zero-point Energies -985.065471 Eh
Sum of electronic and thermal Energies -985.039657 Eh
Sum of electronic and thermal Enthalpies -985.038713 Eh
Sum of electronic and thermal Free Energies -985.126447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1927 0.2340 1.1135 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3048 -143.3106 -139.8376 -1.3459 -7.1378 0.2889

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