GENERAL INFO

Title: 000286059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30N4O
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: -1225.11938530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6980 4.0508 2.5930 9.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7470 -169.9153 -172.6071 14.5068 7.8174 5.0223

JOB |

Energies

Energy Value Units
SCF Done: -1225.11932643 Eh
Zero-point correction 0.496277 Eh
Thermal correction to Energy 0.521893 Eh
Thermal correction to Enthalpy 0.522837 Eh
Thermal correction to Gibbs Free Energy 0.439182 Eh
Sum of electronic and zero-point Energies -1224.623050 Eh
Sum of electronic and thermal Energies -1224.597434 Eh
Sum of electronic and thermal Enthalpies -1224.596490 Eh
Sum of electronic and thermal Free Energies -1224.680144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7599 4.4378 1.5757 9.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4178 -165.2161 -176.8533 -16.2715 -6.1896 0.8982

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