GENERAL INFO

Title: 000209528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1058.32136369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3526 1.4420 -0.4364 1.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8048 -145.7846 -138.3820 -6.3613 8.5143 3.6929

JOB |

Energies

Energy Value Units
SCF Done: -1058.32134446 Eh
Zero-point correction 0.438247 Eh
Thermal correction to Energy 0.461311 Eh
Thermal correction to Enthalpy 0.462255 Eh
Thermal correction to Gibbs Free Energy 0.384534 Eh
Sum of electronic and zero-point Energies -1057.883098 Eh
Sum of electronic and thermal Energies -1057.860034 Eh
Sum of electronic and thermal Enthalpies -1057.859089 Eh
Sum of electronic and thermal Free Energies -1057.936810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2101 -1.3685 0.6924 1.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2685 -143.8036 -139.3459 4.0362 -9.4234 3.8793

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