GENERAL INFO

Title: 000120925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1037.62943533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6570 -7.4506 1.5623 8.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6899 -131.7344 -140.2095 16.6531 -1.5967 8.0996

JOB |

Energies

Energy Value Units
SCF Done: -1037.62950652 Eh
Zero-point correction 0.444464 Eh
Thermal correction to Energy 0.466446 Eh
Thermal correction to Enthalpy 0.467390 Eh
Thermal correction to Gibbs Free Energy 0.395448 Eh
Sum of electronic and zero-point Energies -1037.185043 Eh
Sum of electronic and thermal Energies -1037.163061 Eh
Sum of electronic and thermal Enthalpies -1037.162116 Eh
Sum of electronic and thermal Free Energies -1037.234059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4938 -7.0833 1.6453 7.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4420 -133.7919 -140.6328 12.9825 -0.5290 8.3239

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