GENERAL INFO

Title: 000017980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 1 O 3
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: -1211.94468120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3580 0.0072 -0.5680 0.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8702 -163.1016 -159.4803 3.0166 2.2566 2.2078

JOB |

Energies

Energy Value Units
SCF Done: -1211.94467851 Eh
Zero-point correction 0.497605 Eh
Thermal correction to Energy 0.525448 Eh
Thermal correction to Enthalpy 0.526392 Eh
Thermal correction to Gibbs Free Energy 0.436537 Eh
Sum of electronic and zero-point Energies -1211.447073 Eh
Sum of electronic and thermal Energies -1211.419231 Eh
Sum of electronic and thermal Enthalpies -1211.418287 Eh
Sum of electronic and thermal Free Energies -1211.508142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3780 0.0378 -0.5531 0.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7982 -162.7654 -160.0458 3.2180 -1.7503 -2.4008

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