GENERAL INFO

Title: 000059624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 N 1 O 3
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: -1286.82623779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3420 -1.5031 1.5434 3.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8631 -171.5394 -169.4442 -14.7170 -5.6364 -3.6590

JOB |

Energies

Energy Value Units
SCF Done: -1286.82617182 Eh
Zero-point correction 0.487912 Eh
Thermal correction to Energy 0.514282 Eh
Thermal correction to Enthalpy 0.515226 Eh
Thermal correction to Gibbs Free Energy 0.429761 Eh
Sum of electronic and zero-point Energies -1286.338260 Eh
Sum of electronic and thermal Energies -1286.311890 Eh
Sum of electronic and thermal Enthalpies -1286.310946 Eh
Sum of electronic and thermal Free Energies -1286.396411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3244 -0.2684 -2.1580 3.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3888 -165.3215 -167.5528 13.5526 -0.2589 0.6506

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