GENERAL INFO

Title: 000115691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1207.36366351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4776 -0.9259 -0.3625 2.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2726 -136.5993 -159.4343 -2.7835 1.5184 -0.0239

JOB |

Energies

Energy Value Units
SCF Done: -1207.36373524 Eh
Zero-point correction 0.426160 Eh
Thermal correction to Energy 0.450135 Eh
Thermal correction to Enthalpy 0.451079 Eh
Thermal correction to Gibbs Free Energy 0.370693 Eh
Sum of electronic and zero-point Energies -1206.937575 Eh
Sum of electronic and thermal Energies -1206.913600 Eh
Sum of electronic and thermal Enthalpies -1206.912656 Eh
Sum of electronic and thermal Free Energies -1206.993042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6142 0.3922 0.3716 2.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8917 -135.6958 -159.3510 1.5360 -1.6637 -1.0827

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