GENERAL INFO

Title: 000070884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1015.26603585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5569 -2.2448 3.3467 4.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5139 -144.7956 -142.4044 0.4697 0.7319 5.8603

JOB |

Energies

Energy Value Units
SCF Done: -1015.26610519 Eh
Zero-point correction 0.411705 Eh
Thermal correction to Energy 0.433341 Eh
Thermal correction to Enthalpy 0.434286 Eh
Thermal correction to Gibbs Free Energy 0.359436 Eh
Sum of electronic and zero-point Energies -1014.854400 Eh
Sum of electronic and thermal Energies -1014.832764 Eh
Sum of electronic and thermal Enthalpies -1014.831820 Eh
Sum of electronic and thermal Free Energies -1014.906670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6232 -2.7358 -2.9460 4.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5140 -146.4281 -140.6071 -0.0432 0.9406 -5.0774

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