GENERAL INFO

Title: 000162422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 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: -1499.75380538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5563 1.8219 -3.3154 12.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.7327 -202.4581 -176.5486 -22.3899 8.7805 -9.4855

JOB |

Energies

Energy Value Units
SCF Done: -1499.75369988 Eh
Zero-point correction 0.408372 Eh
Thermal correction to Energy 0.438089 Eh
Thermal correction to Enthalpy 0.439033 Eh
Thermal correction to Gibbs Free Energy 0.339755 Eh
Sum of electronic and zero-point Energies -1499.345328 Eh
Sum of electronic and thermal Energies -1499.315611 Eh
Sum of electronic and thermal Enthalpies -1499.314667 Eh
Sum of electronic and thermal Free Energies -1499.413945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6649 0.7784 -3.3417 12.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0946 -210.8020 -174.3217 -26.5503 -19.7116 -3.6660

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