GENERAL INFO

Title: 000014734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 3 O 2
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: -1246.11140624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9133 -0.6328 -2.7217 3.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1998 -197.0173 -168.7042 3.3360 8.7658 -11.4721

JOB |

Energies

Energy Value Units
SCF Done: -1246.11139341 Eh
Zero-point correction 0.507102 Eh
Thermal correction to Energy 0.534000 Eh
Thermal correction to Enthalpy 0.534944 Eh
Thermal correction to Gibbs Free Energy 0.447217 Eh
Sum of electronic and zero-point Energies -1245.604292 Eh
Sum of electronic and thermal Energies -1245.577393 Eh
Sum of electronic and thermal Enthalpies -1245.576449 Eh
Sum of electronic and thermal Free Energies -1245.664176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0008 0.3324 2.7119 3.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1042 -198.8642 -167.4266 1.1759 -6.4582 -11.9357

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