GENERAL INFO

Title: 000266697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30N4O2
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: -1300.35850626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -6.9241 -0.0065 6.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5628 -186.5814 -170.0661 0.0055 -10.3246 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1300.35847222 Eh
Zero-point correction 0.502534 Eh
Thermal correction to Energy 0.529038 Eh
Thermal correction to Enthalpy 0.529983 Eh
Thermal correction to Gibbs Free Energy 0.444780 Eh
Sum of electronic and zero-point Energies -1299.855938 Eh
Sum of electronic and thermal Energies -1299.829434 Eh
Sum of electronic and thermal Enthalpies -1299.828490 Eh
Sum of electronic and thermal Free Energies -1299.913692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0120 6.9239 6.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4507 -169.1777 -184.8741 -10.1383 -0.0230 0.0273

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