GENERAL INFO

Title: 000195547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1249.03865988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9538 1.9439 -2.5410 3.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5167 -157.9065 -178.2909 14.1885 1.8849 7.2246

JOB |

Energies

Energy Value Units
SCF Done: -1249.03858991 Eh
Zero-point correction 0.492625 Eh
Thermal correction to Energy 0.522191 Eh
Thermal correction to Enthalpy 0.523136 Eh
Thermal correction to Gibbs Free Energy 0.426142 Eh
Sum of electronic and zero-point Energies -1248.545965 Eh
Sum of electronic and thermal Energies -1248.516398 Eh
Sum of electronic and thermal Enthalpies -1248.515454 Eh
Sum of electronic and thermal Free Energies -1248.612448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3998 1.2995 -2.7380 3.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7556 -168.4177 -178.9353 3.9323 -0.4300 5.0617

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