GENERAL INFO

Title: 000037731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1243.25752188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6675 -4.7834 2.8659 5.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1265 -164.5220 -161.0222 -11.6585 8.3366 16.8849

JOB |

Energies

Energy Value Units
SCF Done: -1243.25753912 Eh
Zero-point correction 0.396455 Eh
Thermal correction to Energy 0.423416 Eh
Thermal correction to Enthalpy 0.424360 Eh
Thermal correction to Gibbs Free Energy 0.338132 Eh
Sum of electronic and zero-point Energies -1242.861085 Eh
Sum of electronic and thermal Energies -1242.834123 Eh
Sum of electronic and thermal Enthalpies -1242.833179 Eh
Sum of electronic and thermal Free Energies -1242.919407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4362 -4.8998 2.7938 5.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0818 -166.5185 -160.5687 -10.6843 6.9580 17.4081

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