GENERAL INFO

Title: 000003499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2000
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): PBEPBE Hirshfeld nosymm
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: -1449.17999819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1552 1.6153 2.5077 5.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8834 -191.1962 -191.5403 8.2303 -19.7322 6.4782

JOB |

Energies

Energy Value Units
SCF Done: -1449.17997880 Eh
Zero-point correction 0.469884 Eh
Thermal correction to Energy 0.499959 Eh
Thermal correction to Enthalpy 0.500903 Eh
Thermal correction to Gibbs Free Energy 0.406754 Eh
Sum of electronic and zero-point Energies -1448.710095 Eh
Sum of electronic and thermal Energies -1448.680020 Eh
Sum of electronic and thermal Enthalpies -1448.679076 Eh
Sum of electronic and thermal Free Energies -1448.773224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6857 -3.0135 2.1027 5.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3434 -199.5296 -189.4706 17.7940 4.3994 -5.9738

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