GENERAL INFO

Title: 000088859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1055.63900771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0862 -4.9191 -0.5040 4.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8728 -161.0554 -139.8427 1.3982 -0.6718 2.0520

JOB |

Energies

Energy Value Units
SCF Done: -1055.63901607 Eh
Zero-point correction 0.460033 Eh
Thermal correction to Energy 0.485417 Eh
Thermal correction to Enthalpy 0.486361 Eh
Thermal correction to Gibbs Free Energy 0.402515 Eh
Sum of electronic and zero-point Energies -1055.178983 Eh
Sum of electronic and thermal Energies -1055.153599 Eh
Sum of electronic and thermal Enthalpies -1055.152655 Eh
Sum of electronic and thermal Free Energies -1055.236501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1138 -4.9111 0.5714 4.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9034 -160.9520 -139.7726 -1.2759 -1.2415 -1.6379

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