GENERAL INFO

Title: 000117219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -917.781818822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6158 -1.7179 -0.0339 3.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5894 -105.7669 -119.0186 -9.4754 -10.6513 -0.7928

JOB |

Energies

Energy Value Units
SCF Done: -917.781826003 Eh
Zero-point correction 0.339752 Eh
Thermal correction to Energy 0.362325 Eh
Thermal correction to Enthalpy 0.363269 Eh
Thermal correction to Gibbs Free Energy 0.286342 Eh
Sum of electronic and zero-point Energies -917.442074 Eh
Sum of electronic and thermal Energies -917.419501 Eh
Sum of electronic and thermal Enthalpies -917.418557 Eh
Sum of electronic and thermal Free Energies -917.495484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5310 -3.0831 0.0982 3.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1749 -118.8443 -119.9374 2.5555 -5.5108 8.4761

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