GENERAL INFO

Title: 000158781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 6 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: -1482.39346934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7997 -4.7910 -0.7512 5.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3438 -193.9572 -194.9168 1.1668 6.2936 -7.6847

JOB |

Energies

Energy Value Units
SCF Done: -1482.39342896 Eh
Zero-point correction 0.465162 Eh
Thermal correction to Energy 0.496072 Eh
Thermal correction to Enthalpy 0.497017 Eh
Thermal correction to Gibbs Free Energy 0.401324 Eh
Sum of electronic and zero-point Energies -1481.928267 Eh
Sum of electronic and thermal Energies -1481.897357 Eh
Sum of electronic and thermal Enthalpies -1481.896412 Eh
Sum of electronic and thermal Free Energies -1481.992105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0579 -4.6918 0.7221 5.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0655 -193.7670 -195.4110 -2.8081 4.1037 7.7220

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