GENERAL INFO

Title: 000201615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119496
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: -1059.51860010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3341 -0.9149 0.0961 1.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5737 -141.7775 -140.7129 -4.1395 -2.5581 1.8565

JOB |

Energies

Energy Value Units
SCF Done: -1059.51855514 Eh
Zero-point correction 0.461104 Eh
Thermal correction to Energy 0.485210 Eh
Thermal correction to Enthalpy 0.486155 Eh
Thermal correction to Gibbs Free Energy 0.406964 Eh
Sum of electronic and zero-point Energies -1059.057451 Eh
Sum of electronic and thermal Energies -1059.033345 Eh
Sum of electronic and thermal Enthalpies -1059.032401 Eh
Sum of electronic and thermal Free Energies -1059.111591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2140 1.0642 0.1323 1.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4705 -142.7691 -140.3856 -5.1508 2.3253 -1.6838

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