GENERAL INFO

Title: 000149897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 2 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: -1264.90257256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7386 -4.5782 0.5155 4.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0249 -177.2808 -175.0406 12.4554 -0.6068 3.5434

JOB |

Energies

Energy Value Units
SCF Done: -1264.90265868 Eh
Zero-point correction 0.469290 Eh
Thermal correction to Energy 0.497631 Eh
Thermal correction to Enthalpy 0.498576 Eh
Thermal correction to Gibbs Free Energy 0.407992 Eh
Sum of electronic and zero-point Energies -1264.433369 Eh
Sum of electronic and thermal Energies -1264.405027 Eh
Sum of electronic and thermal Enthalpies -1264.404083 Eh
Sum of electronic and thermal Free Energies -1264.494667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4451 -4.5934 -0.6905 4.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8901 -179.4250 -175.4172 -12.4058 -0.6022 -4.2676

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