GENERAL INFO

Title: 000202446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1020.24549820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6832 1.7041 -2.3731 3.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2158 -135.3703 -147.3920 -4.3601 6.2888 -2.3817

JOB |

Energies

Energy Value Units
SCF Done: -1020.24549949 Eh
Zero-point correction 0.433889 Eh
Thermal correction to Energy 0.456453 Eh
Thermal correction to Enthalpy 0.457397 Eh
Thermal correction to Gibbs Free Energy 0.378498 Eh
Sum of electronic and zero-point Energies -1019.811611 Eh
Sum of electronic and thermal Energies -1019.789047 Eh
Sum of electronic and thermal Enthalpies -1019.788103 Eh
Sum of electronic and thermal Free Energies -1019.867001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3394 -1.4986 -2.5768 3.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6394 -136.5323 -148.2504 -4.0081 -5.7431 2.5696

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