GENERAL INFO

Title: 000103368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 5 O 1
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: -1274.43593585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2521 -6.3209 0.0341 10.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7541 -191.2569 -180.4796 7.5836 -1.0994 -0.5693

JOB |

Energies

Energy Value Units
SCF Done: -1274.43592922 Eh
Zero-point correction 0.399243 Eh
Thermal correction to Energy 0.424829 Eh
Thermal correction to Enthalpy 0.425773 Eh
Thermal correction to Gibbs Free Energy 0.343101 Eh
Sum of electronic and zero-point Energies -1274.036686 Eh
Sum of electronic and thermal Energies -1274.011100 Eh
Sum of electronic and thermal Enthalpies -1274.010156 Eh
Sum of electronic and thermal Free Energies -1274.092829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3723 -6.1607 -0.0546 10.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6956 -191.9485 -180.4678 -4.5978 -1.6398 0.7538

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