GENERAL INFO

Title: 000147823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1013.73888954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6353 -3.4206 0.3263 5.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6028 -105.6136 -118.5249 7.6793 -8.6799 -5.4164

JOB |

Energies

Energy Value Units
SCF Done: -1013.73891361 Eh
Zero-point correction 0.339696 Eh
Thermal correction to Energy 0.362814 Eh
Thermal correction to Enthalpy 0.363759 Eh
Thermal correction to Gibbs Free Energy 0.287455 Eh
Sum of electronic and zero-point Energies -1013.399218 Eh
Sum of electronic and thermal Energies -1013.376099 Eh
Sum of electronic and thermal Enthalpies -1013.375155 Eh
Sum of electronic and thermal Free Energies -1013.451459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8254 -3.1374 0.4105 5.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9071 -104.9069 -118.9916 5.3228 -8.9003 -5.7481

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