GENERAL INFO

Title: 000063308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 3 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: -1430.92881100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7380 1.0499 -0.0672 1.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1586 -175.4204 -175.2073 -16.7175 -3.4740 -7.4619

JOB |

Energies

Energy Value Units
SCF Done: -1430.92872564 Eh
Zero-point correction 0.450008 Eh
Thermal correction to Energy 0.479749 Eh
Thermal correction to Enthalpy 0.480693 Eh
Thermal correction to Gibbs Free Energy 0.384863 Eh
Sum of electronic and zero-point Energies -1430.478717 Eh
Sum of electronic and thermal Energies -1430.448977 Eh
Sum of electronic and thermal Enthalpies -1430.448032 Eh
Sum of electronic and thermal Free Energies -1430.543862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8762 -0.9268 0.1542 1.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5340 -168.1503 -178.1496 -11.8498 7.4875 5.2826

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