GENERAL INFO

Title: 000030312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -938.585711344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1054 -1.0913 0.1663 7.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5298 -104.9744 -119.6901 15.1764 -3.5231 4.6892

JOB |

Energies

Energy Value Units
SCF Done: -938.585674884 Eh
Zero-point correction 0.338111 Eh
Thermal correction to Energy 0.358254 Eh
Thermal correction to Enthalpy 0.359198 Eh
Thermal correction to Gibbs Free Energy 0.287762 Eh
Sum of electronic and zero-point Energies -938.247564 Eh
Sum of electronic and thermal Energies -938.227421 Eh
Sum of electronic and thermal Enthalpies -938.226476 Eh
Sum of electronic and thermal Free Energies -938.297912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6605 -2.6166 0.7074 7.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6406 -110.7167 -119.7186 11.5417 -10.2399 -1.8484

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