GENERAL INFO

Title: 000127353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 6 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: -1555.20146281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6953 12.5710 2.5987 13.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7418 -214.8876 -195.7434 19.8754 12.7390 8.1807

JOB |

Energies

Energy Value Units
SCF Done: -1555.20147608 Eh
Zero-point correction 0.431562 Eh
Thermal correction to Energy 0.460156 Eh
Thermal correction to Enthalpy 0.461100 Eh
Thermal correction to Gibbs Free Energy 0.370891 Eh
Sum of electronic and zero-point Energies -1554.769914 Eh
Sum of electronic and thermal Energies -1554.741320 Eh
Sum of electronic and thermal Enthalpies -1554.740376 Eh
Sum of electronic and thermal Free Energies -1554.830585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9828 -12.4178 2.7910 13.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1928 -218.7970 -195.5579 14.6034 -12.3674 -7.2312

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