GENERAL INFO

Title: 000134130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1059.49620589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8027 1.5940 -0.3434 3.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9393 -140.6696 -152.3883 7.3335 -16.9114 2.7215

JOB |

Energies

Energy Value Units
SCF Done: -1059.49616501 Eh
Zero-point correction 0.460076 Eh
Thermal correction to Energy 0.484380 Eh
Thermal correction to Enthalpy 0.485324 Eh
Thermal correction to Gibbs Free Energy 0.404593 Eh
Sum of electronic and zero-point Energies -1059.036089 Eh
Sum of electronic and thermal Energies -1059.011785 Eh
Sum of electronic and thermal Enthalpies -1059.010841 Eh
Sum of electronic and thermal Free Energies -1059.091572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7623 -1.6388 -0.4422 3.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6271 -140.7963 -152.7205 6.5034 17.3434 -2.4715

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