GENERAL INFO

Title: 000092781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1127.87257760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4155 -1.7526 1.6868 2.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9788 -133.4681 -139.4157 -4.5566 3.3721 7.9290

JOB |

Energies

Energy Value Units
SCF Done: -1127.87256058 Eh
Zero-point correction 0.360159 Eh
Thermal correction to Energy 0.380965 Eh
Thermal correction to Enthalpy 0.381910 Eh
Thermal correction to Gibbs Free Energy 0.311140 Eh
Sum of electronic and zero-point Energies -1127.512401 Eh
Sum of electronic and thermal Energies -1127.491595 Eh
Sum of electronic and thermal Enthalpies -1127.490651 Eh
Sum of electronic and thermal Free Energies -1127.561421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3703 -1.7495 -1.6998 2.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3393 -132.6707 -139.9631 4.5217 3.3094 -7.8179

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