GENERAL INFO

Title: 000297078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29N3O4
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: -1395.26207058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7244 -1.3954 -0.2940 3.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1896 -189.5561 -183.5541 5.8577 2.6730 2.2544

JOB |

Energies

Energy Value Units
SCF Done: -1395.26208002 Eh
Zero-point correction 0.493867 Eh
Thermal correction to Energy 0.521947 Eh
Thermal correction to Enthalpy 0.522891 Eh
Thermal correction to Gibbs Free Energy 0.432856 Eh
Sum of electronic and zero-point Energies -1394.768213 Eh
Sum of electronic and thermal Energies -1394.740133 Eh
Sum of electronic and thermal Enthalpies -1394.739189 Eh
Sum of electronic and thermal Free Energies -1394.829224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7356 -1.3800 -0.2602 3.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8174 -189.8959 -183.4550 5.6609 1.6136 1.9616

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