GENERAL INFO

Title: 000042562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1207.62308928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1752 2.6661 -1.0190 2.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7523 -163.7620 -158.5032 -5.0354 -6.0824 -2.9215

JOB |

Energies

Energy Value Units
SCF Done: -1207.62299095 Eh
Zero-point correction 0.436173 Eh
Thermal correction to Energy 0.462086 Eh
Thermal correction to Enthalpy 0.463030 Eh
Thermal correction to Gibbs Free Energy 0.380579 Eh
Sum of electronic and zero-point Energies -1207.186818 Eh
Sum of electronic and thermal Energies -1207.160905 Eh
Sum of electronic and thermal Enthalpies -1207.159961 Eh
Sum of electronic and thermal Free Energies -1207.242412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8342 -1.7708 1.2952 2.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1887 -148.6776 -159.1687 15.3521 4.2225 0.6411

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