GENERAL INFO

Title: 000239154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25N3O2
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: -1242.56375059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9502 -7.3964 -1.3186 7.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2113 -149.7998 -173.1907 13.3348 -4.8485 -1.6455

JOB |

Energies

Energy Value Units
SCF Done: -1242.56374060 Eh
Zero-point correction 0.434237 Eh
Thermal correction to Energy 0.462362 Eh
Thermal correction to Enthalpy 0.463306 Eh
Thermal correction to Gibbs Free Energy 0.372164 Eh
Sum of electronic and zero-point Energies -1242.129503 Eh
Sum of electronic and thermal Energies -1242.101379 Eh
Sum of electronic and thermal Enthalpies -1242.100434 Eh
Sum of electronic and thermal Free Energies -1242.191576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0329 7.4601 0.6796 7.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3275 -151.0329 -173.0538 -14.0276 3.2448 -2.3154

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