GENERAL INFO

Title: 000129219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 4 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: -1522.19043259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9598 0.1596 -0.1761 0.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8717 -167.6124 -194.4453 11.0764 8.5123 -7.1437

JOB |

Energies

Energy Value Units
SCF Done: -1522.19041375 Eh
Zero-point correction 0.442118 Eh
Thermal correction to Energy 0.472857 Eh
Thermal correction to Enthalpy 0.473801 Eh
Thermal correction to Gibbs Free Energy 0.377506 Eh
Sum of electronic and zero-point Energies -1521.748295 Eh
Sum of electronic and thermal Energies -1521.717557 Eh
Sum of electronic and thermal Enthalpies -1521.716613 Eh
Sum of electronic and thermal Free Energies -1521.812907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9074 -0.3868 -0.0568 0.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7575 -162.1676 -196.5034 -1.7554 10.1804 -3.1378

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