GENERAL INFO

Title: 000115689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1282.49447360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0248 0.7839 0.1284 0.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8627 -137.6834 -163.9613 6.1215 -0.5550 -0.9472

JOB |

Energies

Energy Value Units
SCF Done: -1282.49444075 Eh
Zero-point correction 0.430787 Eh
Thermal correction to Energy 0.455311 Eh
Thermal correction to Enthalpy 0.456255 Eh
Thermal correction to Gibbs Free Energy 0.374882 Eh
Sum of electronic and zero-point Energies -1282.063654 Eh
Sum of electronic and thermal Energies -1282.039130 Eh
Sum of electronic and thermal Enthalpies -1282.038186 Eh
Sum of electronic and thermal Free Energies -1282.119558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1995 0.7621 0.1072 0.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7280 -136.9629 -163.8711 -2.5116 -0.1824 -1.7985

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