GENERAL INFO

Title: 000180565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1038.85676081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6515 0.4378 -4.7426 16.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0445 -130.5436 -120.2534 2.2659 -3.9592 -0.9438

JOB |

Energies

Energy Value Units
SCF Done: -1038.85673026 Eh
Zero-point correction 0.467757 Eh
Thermal correction to Energy 0.491109 Eh
Thermal correction to Enthalpy 0.492053 Eh
Thermal correction to Gibbs Free Energy 0.412240 Eh
Sum of electronic and zero-point Energies -1038.388973 Eh
Sum of electronic and thermal Energies -1038.365621 Eh
Sum of electronic and thermal Enthalpies -1038.364677 Eh
Sum of electronic and thermal Free Energies -1038.444490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1705 -0.6917 -4.4145 14.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4410 -130.6086 -120.5701 -2.3280 -1.3865 -0.3216

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