GENERAL INFO

Title: 000153539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1129.83103315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4419 -3.1480 -0.4551 4.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5993 -96.3489 -160.2576 4.8192 -4.9533 2.5104

JOB |

Energies

Energy Value Units
SCF Done: -1129.83103061 Eh
Zero-point correction 0.445143 Eh
Thermal correction to Energy 0.467475 Eh
Thermal correction to Enthalpy 0.468419 Eh
Thermal correction to Gibbs Free Energy 0.393236 Eh
Sum of electronic and zero-point Energies -1129.385887 Eh
Sum of electronic and thermal Energies -1129.363556 Eh
Sum of electronic and thermal Enthalpies -1129.362611 Eh
Sum of electronic and thermal Free Energies -1129.437795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3426 -3.6099 0.3367 4.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9205 -95.3329 -160.2371 -4.3574 -6.1875 0.1364

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