GENERAL INFO

Title: 000015488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -1000.80421060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9670 -4.1396 3.6450 8.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5722 -100.2467 -137.1191 15.6341 -4.3641 0.7563

JOB |

Energies

Energy Value Units
SCF Done: -1000.80421521 Eh
Zero-point correction 0.456933 Eh
Thermal correction to Energy 0.481652 Eh
Thermal correction to Enthalpy 0.482597 Eh
Thermal correction to Gibbs Free Energy 0.401985 Eh
Sum of electronic and zero-point Energies -1000.347282 Eh
Sum of electronic and thermal Energies -1000.322563 Eh
Sum of electronic and thermal Enthalpies -1000.321619 Eh
Sum of electronic and thermal Free Energies -1000.402230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2383 -2.3721 3.7082 8.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5165 -105.8226 -137.0963 12.0782 -4.1186 1.4959

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