GENERAL INFO

Title: 000297813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27N3O6
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: -1544.46094168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5269 0.0176 4.1940 5.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8831 -196.7387 -188.9648 12.6250 11.2171 -10.3753

JOB |

Energies

Energy Value Units
SCF Done: -1544.46094520 Eh
Zero-point correction 0.478456 Eh
Thermal correction to Energy 0.509847 Eh
Thermal correction to Enthalpy 0.510792 Eh
Thermal correction to Gibbs Free Energy 0.409183 Eh
Sum of electronic and zero-point Energies -1543.982489 Eh
Sum of electronic and thermal Energies -1543.951098 Eh
Sum of electronic and thermal Enthalpies -1543.950154 Eh
Sum of electronic and thermal Free Energies -1544.051762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3531 -0.4757 4.3083 5.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7539 -191.1032 -190.9347 12.4117 14.9488 -9.8842

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