GENERAL INFO

Title: 000003179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2145
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: -1449.15759804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1578 6.9270 -0.5197 7.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9076 -173.7241 -193.8621 13.0419 11.9681 -2.1076

JOB |

Energies

Energy Value Units
SCF Done: -1449.15755100 Eh
Zero-point correction 0.468365 Eh
Thermal correction to Energy 0.498045 Eh
Thermal correction to Enthalpy 0.498989 Eh
Thermal correction to Gibbs Free Energy 0.405796 Eh
Sum of electronic and zero-point Energies -1448.689186 Eh
Sum of electronic and thermal Energies -1448.659506 Eh
Sum of electronic and thermal Enthalpies -1448.658562 Eh
Sum of electronic and thermal Free Energies -1448.751755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1368 6.3689 0.7368 7.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7396 -176.2842 -193.5111 -7.4539 11.2842 4.6326

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