GENERAL INFO

Title: 000147129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 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: -1129.67245908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3360 -1.6393 -7.0181 7.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0853 -150.5038 -158.1074 5.6384 -8.8669 1.3170

JOB |

Energies

Energy Value Units
SCF Done: -1129.67239665 Eh
Zero-point correction 0.439537 Eh
Thermal correction to Energy 0.466601 Eh
Thermal correction to Enthalpy 0.467546 Eh
Thermal correction to Gibbs Free Energy 0.378033 Eh
Sum of electronic and zero-point Energies -1129.232860 Eh
Sum of electronic and thermal Energies -1129.205795 Eh
Sum of electronic and thermal Enthalpies -1129.204851 Eh
Sum of electronic and thermal Free Energies -1129.294364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3625 4.1344 -5.8929 7.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9223 -150.2980 -158.6525 2.7022 8.6892 1.4531

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