GENERAL INFO

Title: 000054571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1169.33199915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0088 2.0536 1.6994 4.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5132 -151.9104 -154.0855 5.8686 -2.3552 -4.4172

JOB |

Energies

Energy Value Units
SCF Done: -1169.33204436 Eh
Zero-point correction 0.416566 Eh
Thermal correction to Energy 0.441132 Eh
Thermal correction to Enthalpy 0.442076 Eh
Thermal correction to Gibbs Free Energy 0.359427 Eh
Sum of electronic and zero-point Energies -1168.915478 Eh
Sum of electronic and thermal Energies -1168.890912 Eh
Sum of electronic and thermal Enthalpies -1168.889968 Eh
Sum of electronic and thermal Free Energies -1168.972617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9441 1.4270 -2.3355 4.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2743 -148.8262 -156.6514 -6.5171 -0.3779 2.5274

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