GENERAL INFO

Title: 000128237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 N 5 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: -1578.33762399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7932 6.6564 1.5199 7.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2485 -197.7900 -208.2209 11.7229 5.3452 10.9332

JOB |

Energies

Energy Value Units
SCF Done: -1578.33757996 Eh
Zero-point correction 0.468676 Eh
Thermal correction to Energy 0.498534 Eh
Thermal correction to Enthalpy 0.499478 Eh
Thermal correction to Gibbs Free Energy 0.401714 Eh
Sum of electronic and zero-point Energies -1577.868904 Eh
Sum of electronic and thermal Energies -1577.839046 Eh
Sum of electronic and thermal Enthalpies -1577.838102 Eh
Sum of electronic and thermal Free Energies -1577.935866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1287 6.2657 -2.1673 7.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8880 -199.1796 -205.5060 -11.0653 6.0602 -12.3779

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