GENERAL INFO

Title: 000018557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13544
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: -1211.96541442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3205 0.7572 1.1739 1.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2436 -157.8162 -168.1069 10.6502 -2.1006 -1.3363

JOB |

Energies

Energy Value Units
SCF Done: -1211.96526006 Eh
Zero-point correction 0.500332 Eh
Thermal correction to Energy 0.526412 Eh
Thermal correction to Enthalpy 0.527356 Eh
Thermal correction to Gibbs Free Energy 0.437496 Eh
Sum of electronic and zero-point Energies -1211.464928 Eh
Sum of electronic and thermal Energies -1211.438848 Eh
Sum of electronic and thermal Enthalpies -1211.437904 Eh
Sum of electronic and thermal Free Energies -1211.527764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0339 0.9858 -1.2876 1.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2524 -162.3982 -168.1914 -4.9483 -2.6376 0.6161

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