GENERAL INFO

Title: 000198498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 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: -1037.28054160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 -3.1520 -1.9183 3.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1266 -153.9765 -138.7760 10.1585 3.3649 -6.7479

JOB |

Energies

Energy Value Units
SCF Done: -1037.28039446 Eh
Zero-point correction 0.429886 Eh
Thermal correction to Energy 0.451451 Eh
Thermal correction to Enthalpy 0.452395 Eh
Thermal correction to Gibbs Free Energy 0.377966 Eh
Sum of electronic and zero-point Energies -1036.850508 Eh
Sum of electronic and thermal Energies -1036.828944 Eh
Sum of electronic and thermal Enthalpies -1036.828000 Eh
Sum of electronic and thermal Free Energies -1036.902428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3323 3.6094 -0.7190 3.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3496 -154.1489 -139.2073 -8.8671 4.1511 7.2358

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