GENERAL INFO

Title: 000117221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -993.973319608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5649 -0.0105 -0.1944 0.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3611 -129.5199 -122.1373 -4.1737 9.9269 13.1355

JOB |

Energies

Energy Value Units
SCF Done: -993.973299524 Eh
Zero-point correction 0.354576 Eh
Thermal correction to Energy 0.377497 Eh
Thermal correction to Enthalpy 0.378441 Eh
Thermal correction to Gibbs Free Energy 0.296045 Eh
Sum of electronic and zero-point Energies -993.618723 Eh
Sum of electronic and thermal Energies -993.595802 Eh
Sum of electronic and thermal Enthalpies -993.594858 Eh
Sum of electronic and thermal Free Energies -993.677255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5625 0.0201 -0.2013 0.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4453 -129.3818 -122.3673 -4.4359 -9.9391 -13.0103

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