GENERAL INFO

Title: 000153926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 2 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: -1376.84466916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1216 -2.7491 -0.1719 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8052 -159.8739 -173.4994 0.5793 1.6645 0.6043

JOB |

Energies

Energy Value Units
SCF Done: -1376.84460274 Eh
Zero-point correction 0.454049 Eh
Thermal correction to Energy 0.483511 Eh
Thermal correction to Enthalpy 0.484455 Eh
Thermal correction to Gibbs Free Energy 0.394992 Eh
Sum of electronic and zero-point Energies -1376.390553 Eh
Sum of electronic and thermal Energies -1376.361092 Eh
Sum of electronic and thermal Enthalpies -1376.360148 Eh
Sum of electronic and thermal Free Energies -1376.449611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3192 -2.7335 0.1686 2.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7267 -160.0981 -173.4150 -1.7400 1.6291 -0.4245

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