GENERAL INFO

Title: 000017940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19242
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: -1020.25622640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7080 0.6103 1.2542 2.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1831 -135.1508 -139.0245 -0.9131 1.3100 2.8134

JOB |

Energies

Energy Value Units
SCF Done: -1020.25615316 Eh
Zero-point correction 0.429852 Eh
Thermal correction to Energy 0.453598 Eh
Thermal correction to Enthalpy 0.454542 Eh
Thermal correction to Gibbs Free Energy 0.374117 Eh
Sum of electronic and zero-point Energies -1019.826301 Eh
Sum of electronic and thermal Energies -1019.802555 Eh
Sum of electronic and thermal Enthalpies -1019.801611 Eh
Sum of electronic and thermal Free Energies -1019.882036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7055 -0.2163 -1.3798 2.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0936 -136.3712 -138.0341 0.5847 -1.1240 3.4390

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