GENERAL INFO

Title: 000149679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83043
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: -1020.28753628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8371 2.6095 0.5469 3.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7700 -132.5442 -144.3633 24.5118 4.6011 3.7685

JOB |

Energies

Energy Value Units
SCF Done: -1020.28756652 Eh
Zero-point correction 0.435200 Eh
Thermal correction to Energy 0.457586 Eh
Thermal correction to Enthalpy 0.458530 Eh
Thermal correction to Gibbs Free Energy 0.383738 Eh
Sum of electronic and zero-point Energies -1019.852366 Eh
Sum of electronic and thermal Energies -1019.829980 Eh
Sum of electronic and thermal Enthalpies -1019.829036 Eh
Sum of electronic and thermal Free Energies -1019.903828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7476 2.6629 -0.5798 3.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3121 -133.7721 -144.5420 -24.5019 4.7488 -3.1878

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