GENERAL INFO

Title: 000191317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115244
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: -1058.28295667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3423 -2.6024 -0.9415 2.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4561 -149.1627 -138.9424 -0.0577 2.7631 0.5791

JOB |

Energies

Energy Value Units
SCF Done: -1058.28293322 Eh
Zero-point correction 0.433448 Eh
Thermal correction to Energy 0.459113 Eh
Thermal correction to Enthalpy 0.460057 Eh
Thermal correction to Gibbs Free Energy 0.374804 Eh
Sum of electronic and zero-point Energies -1057.849485 Eh
Sum of electronic and thermal Energies -1057.823820 Eh
Sum of electronic and thermal Enthalpies -1057.822876 Eh
Sum of electronic and thermal Free Energies -1057.908129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2220 2.5001 1.2154 2.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4857 -149.3419 -139.0906 0.0021 -2.7276 -0.6427

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