GENERAL INFO

Title: 000018971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 O 4
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: -1245.47284850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3529 2.4148 -0.3327 4.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4749 -159.3270 -164.6504 14.0463 0.4697 -5.3597

JOB |

Energies

Energy Value Units
SCF Done: -1245.47286836 Eh
Zero-point correction 0.427539 Eh
Thermal correction to Energy 0.454751 Eh
Thermal correction to Enthalpy 0.455695 Eh
Thermal correction to Gibbs Free Energy 0.366351 Eh
Sum of electronic and zero-point Energies -1245.045329 Eh
Sum of electronic and thermal Energies -1245.018117 Eh
Sum of electronic and thermal Enthalpies -1245.017173 Eh
Sum of electronic and thermal Free Energies -1245.106517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8315 3.1894 -0.2001 4.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1586 -153.9434 -165.8283 10.5411 2.8218 -4.7054

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