GENERAL INFO

Title: 000162522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101320
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: -1264.87713298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5762 -2.4296 -1.4923 3.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8619 -157.5283 -164.0051 -13.4441 -8.1604 1.9902

JOB |

Energies

Energy Value Units
SCF Done: -1264.87711670 Eh
Zero-point correction 0.472175 Eh
Thermal correction to Energy 0.498341 Eh
Thermal correction to Enthalpy 0.499285 Eh
Thermal correction to Gibbs Free Energy 0.411692 Eh
Sum of electronic and zero-point Energies -1264.404941 Eh
Sum of electronic and thermal Energies -1264.378776 Eh
Sum of electronic and thermal Enthalpies -1264.377832 Eh
Sum of electronic and thermal Free Energies -1264.465424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5441 -2.1976 -1.8624 3.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7253 -157.9144 -163.2192 -12.1418 -8.9886 3.0018

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