GENERAL INFO

Title: 000128814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 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: -1396.72016002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8595 0.9969 -1.5899 2.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4576 -170.1927 -174.7851 12.6692 -7.3812 2.8750

JOB |

Energies

Energy Value Units
SCF Done: -1396.72022413 Eh
Zero-point correction 0.444815 Eh
Thermal correction to Energy 0.473240 Eh
Thermal correction to Enthalpy 0.474184 Eh
Thermal correction to Gibbs Free Energy 0.380358 Eh
Sum of electronic and zero-point Energies -1396.275409 Eh
Sum of electronic and thermal Energies -1396.246985 Eh
Sum of electronic and thermal Enthalpies -1396.246040 Eh
Sum of electronic and thermal Free Energies -1396.339866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8145 0.8362 1.7027 2.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9268 -168.5472 -175.4499 -10.0158 -8.5520 -1.8592

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