GENERAL INFO

Title: 000103577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 27 N 1 O 4
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: -1436.94775189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5944 -0.2828 -2.9842 3.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2836 -172.3517 -183.5161 -8.5557 -0.6880 -6.8573

JOB |

Energies

Energy Value Units
SCF Done: -1436.94770381 Eh
Zero-point correction 0.478600 Eh
Thermal correction to Energy 0.509029 Eh
Thermal correction to Enthalpy 0.509973 Eh
Thermal correction to Gibbs Free Energy 0.415369 Eh
Sum of electronic and zero-point Energies -1436.469104 Eh
Sum of electronic and thermal Energies -1436.438675 Eh
Sum of electronic and thermal Enthalpies -1436.437731 Eh
Sum of electronic and thermal Free Energies -1436.532335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4990 0.0899 3.0766 3.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8221 -171.1199 -185.1388 7.8887 -1.6580 5.2704

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