GENERAL INFO

Title: 000224742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H31N3O
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: -1171.03649648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0927 -0.8103 2.6571 4.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9916 -164.0138 -170.9402 5.8990 3.8503 7.3112

JOB |

Energies

Energy Value Units
SCF Done: -1171.03642766 Eh
Zero-point correction 0.498441 Eh
Thermal correction to Energy 0.524688 Eh
Thermal correction to Enthalpy 0.525633 Eh
Thermal correction to Gibbs Free Energy 0.440611 Eh
Sum of electronic and zero-point Energies -1170.537987 Eh
Sum of electronic and thermal Energies -1170.511739 Eh
Sum of electronic and thermal Enthalpies -1170.510795 Eh
Sum of electronic and thermal Free Energies -1170.595816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2142 -0.3169 -2.5706 4.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4518 -159.1529 -173.2257 -10.0252 -0.2881 6.2882

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