GENERAL INFO

Title: 000023779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1020.61793492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9650 1.7738 3.6870 16.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3684 -111.3310 -135.2141 -7.8357 -4.0339 4.7440

JOB |

Energies

Energy Value Units
SCF Done: -1020.61794140 Eh
Zero-point correction 0.444281 Eh
Thermal correction to Energy 0.468823 Eh
Thermal correction to Enthalpy 0.469767 Eh
Thermal correction to Gibbs Free Energy 0.388650 Eh
Sum of electronic and zero-point Energies -1020.173660 Eh
Sum of electronic and thermal Energies -1020.149118 Eh
Sum of electronic and thermal Enthalpies -1020.148174 Eh
Sum of electronic and thermal Free Energies -1020.229291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6663 -4.2876 -2.5228 15.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3842 -112.7946 -135.3381 4.5084 7.9287 2.2073

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