GENERAL INFO

Title: 000156037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1089.84578498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8824 2.0982 -1.9899 4.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2550 -132.0102 -138.3010 11.5240 -4.9268 3.5276

JOB |

Energies

Energy Value Units
SCF Done: -1089.84586468 Eh
Zero-point correction 0.356091 Eh
Thermal correction to Energy 0.377232 Eh
Thermal correction to Enthalpy 0.378176 Eh
Thermal correction to Gibbs Free Energy 0.305629 Eh
Sum of electronic and zero-point Energies -1089.489774 Eh
Sum of electronic and thermal Energies -1089.468633 Eh
Sum of electronic and thermal Enthalpies -1089.467689 Eh
Sum of electronic and thermal Free Energies -1089.540236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7088 -2.5347 -1.8047 4.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1547 -130.9486 -137.5687 13.7750 3.9652 -3.7291

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