GENERAL INFO

Title: 000146333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 O 5
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: -1320.56008890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8636 -0.6352 -0.3191 5.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9373 -161.4721 -162.5986 -0.3267 14.5675 -1.3230

JOB |

Energies

Energy Value Units
SCF Done: -1320.56000411 Eh
Zero-point correction 0.433866 Eh
Thermal correction to Energy 0.460822 Eh
Thermal correction to Enthalpy 0.461766 Eh
Thermal correction to Gibbs Free Energy 0.373295 Eh
Sum of electronic and zero-point Energies -1320.126138 Eh
Sum of electronic and thermal Energies -1320.099182 Eh
Sum of electronic and thermal Enthalpies -1320.098238 Eh
Sum of electronic and thermal Free Energies -1320.186709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8745 -0.2703 -0.5497 5.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9694 -160.5903 -162.6339 -4.4769 14.2930 -1.7077

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