GENERAL INFO

Title: 000178546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 N 1 O 5
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: -1399.07220216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7214 1.2517 1.3543 4.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4151 -159.7300 -192.5840 -9.4188 17.4093 6.4688

JOB |

Energies

Energy Value Units
SCF Done: -1399.07216981 Eh
Zero-point correction 0.481108 Eh
Thermal correction to Energy 0.512420 Eh
Thermal correction to Enthalpy 0.513364 Eh
Thermal correction to Gibbs Free Energy 0.416661 Eh
Sum of electronic and zero-point Energies -1398.591062 Eh
Sum of electronic and thermal Energies -1398.559750 Eh
Sum of electronic and thermal Enthalpies -1398.558805 Eh
Sum of electronic and thermal Free Energies -1398.655508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7043 -1.0720 1.5436 4.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4050 -160.3566 -190.8035 -10.1467 -16.8935 -7.0035

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