GENERAL INFO

Title: 000184335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1263.56951290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9531 -1.5209 4.6470 4.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8822 -173.5973 -190.4957 -12.4685 -9.4593 -16.4395

JOB |

Energies

Energy Value Units
SCF Done: -1263.56943767 Eh
Zero-point correction 0.440571 Eh
Thermal correction to Energy 0.469467 Eh
Thermal correction to Enthalpy 0.470411 Eh
Thermal correction to Gibbs Free Energy 0.376992 Eh
Sum of electronic and zero-point Energies -1263.128867 Eh
Sum of electronic and thermal Energies -1263.099971 Eh
Sum of electronic and thermal Enthalpies -1263.099027 Eh
Sum of electronic and thermal Free Energies -1263.192446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3230 -2.7355 3.4554 4.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6244 -199.4389 -165.4040 11.5224 -2.0178 -7.2284

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