GENERAL INFO

Title: 000048246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30647
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: -1058.31830857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7517 -0.1971 -2.0609 2.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7761 -141.1726 -144.2471 0.7793 1.5556 1.8569

JOB |

Energies

Energy Value Units
SCF Done: -1058.31822390 Eh
Zero-point correction 0.439092 Eh
Thermal correction to Energy 0.461855 Eh
Thermal correction to Enthalpy 0.462799 Eh
Thermal correction to Gibbs Free Energy 0.382056 Eh
Sum of electronic and zero-point Energies -1057.879132 Eh
Sum of electronic and thermal Energies -1057.856369 Eh
Sum of electronic and thermal Enthalpies -1057.855425 Eh
Sum of electronic and thermal Free Energies -1057.936168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8430 0.2855 -1.9690 2.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3326 -140.7002 -144.6492 0.1800 -1.0979 -1.2734

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