GENERAL INFO

Title: 000052843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33709
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: -1059.48984106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6858 1.0971 0.7576 2.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3781 -147.8291 -147.7166 2.9569 3.2529 4.2407

JOB |

Energies

Energy Value Units
SCF Done: -1059.48982400 Eh
Zero-point correction 0.459304 Eh
Thermal correction to Energy 0.484191 Eh
Thermal correction to Enthalpy 0.485135 Eh
Thermal correction to Gibbs Free Energy 0.401089 Eh
Sum of electronic and zero-point Energies -1059.030520 Eh
Sum of electronic and thermal Energies -1059.005633 Eh
Sum of electronic and thermal Enthalpies -1059.004689 Eh
Sum of electronic and thermal Free Energies -1059.088735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7530 -0.9243 -0.8328 2.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4369 -149.2813 -146.9341 -1.9700 -3.2468 3.7468

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