GENERAL INFO

Title: 000182797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 4 O 1
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: -1260.79344912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6137 -2.3609 -0.8744 4.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5970 -173.3900 -178.1722 -28.6681 17.0394 5.8013

JOB |

Energies

Energy Value Units
SCF Done: -1260.79343973 Eh
Zero-point correction 0.458433 Eh
Thermal correction to Energy 0.484289 Eh
Thermal correction to Enthalpy 0.485233 Eh
Thermal correction to Gibbs Free Energy 0.399988 Eh
Sum of electronic and zero-point Energies -1260.335006 Eh
Sum of electronic and thermal Energies -1260.309151 Eh
Sum of electronic and thermal Enthalpies -1260.308207 Eh
Sum of electronic and thermal Free Energies -1260.393452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6129 -2.2932 -1.0426 4.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5187 -174.1610 -177.2845 -30.6350 14.6961 5.7545

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