GENERAL INFO

Title: 000116295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1206.32119475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8558 -2.1843 0.5747 2.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9657 -131.6474 -161.9003 8.4928 4.6665 0.8149

JOB |

Energies

Energy Value Units
SCF Done: -1206.32133874 Eh
Zero-point correction 0.411310 Eh
Thermal correction to Energy 0.438712 Eh
Thermal correction to Enthalpy 0.439656 Eh
Thermal correction to Gibbs Free Energy 0.349436 Eh
Sum of electronic and zero-point Energies -1205.910028 Eh
Sum of electronic and thermal Energies -1205.882627 Eh
Sum of electronic and thermal Enthalpies -1205.881683 Eh
Sum of electronic and thermal Free Energies -1205.971903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0133 -2.3971 0.2958 2.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3684 -129.5708 -160.9932 -2.5747 3.7290 6.2623

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