GENERAL INFO

Title: 000058741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 2 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: -1075.92596060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0518 1.2121 0.8504 18.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9705 -127.7178 -133.9818 -9.6747 1.8640 -0.7556

JOB |

Energies

Energy Value Units
SCF Done: -1075.92594292 Eh
Zero-point correction 0.461775 Eh
Thermal correction to Energy 0.486440 Eh
Thermal correction to Enthalpy 0.487385 Eh
Thermal correction to Gibbs Free Energy 0.406018 Eh
Sum of electronic and zero-point Energies -1075.464168 Eh
Sum of electronic and thermal Energies -1075.439503 Eh
Sum of electronic and thermal Enthalpies -1075.438558 Eh
Sum of electronic and thermal Free Energies -1075.519925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6745 1.4719 0.3499 16.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0571 -127.6062 -133.9438 -9.2613 -0.4776 -0.7345

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