GENERAL INFO

Title: 000149646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 4 O 3
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: -1449.16401826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7583 -4.0762 -0.3117 4.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3208 -180.5822 -187.6967 33.2466 -13.3115 7.9786

JOB |

Energies

Energy Value Units
SCF Done: -1449.16392836 Eh
Zero-point correction 0.470651 Eh
Thermal correction to Energy 0.499893 Eh
Thermal correction to Enthalpy 0.500838 Eh
Thermal correction to Gibbs Free Energy 0.407557 Eh
Sum of electronic and zero-point Energies -1448.693277 Eh
Sum of electronic and thermal Energies -1448.664035 Eh
Sum of electronic and thermal Enthalpies -1448.663091 Eh
Sum of electronic and thermal Free Energies -1448.756371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7000 4.1134 0.3353 4.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2428 -179.2693 -190.0491 32.3561 18.5076 -6.9383

Report data Creative Commons License
This HTML file Creative Commons License