GENERAL INFO

Title: 000155377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 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: -991.789881031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9697 0.5893 2.9402 4.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8922 -131.2845 -119.0994 3.0070 8.9566 -2.6373

JOB |

Energies

Energy Value Units
SCF Done: -991.789885543 Eh
Zero-point correction 0.324981 Eh
Thermal correction to Energy 0.346047 Eh
Thermal correction to Enthalpy 0.346991 Eh
Thermal correction to Gibbs Free Energy 0.273226 Eh
Sum of electronic and zero-point Energies -991.464904 Eh
Sum of electronic and thermal Energies -991.443839 Eh
Sum of electronic and thermal Enthalpies -991.442895 Eh
Sum of electronic and thermal Free Energies -991.516660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9497 -0.6218 2.9604 4.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1192 -131.2542 -119.3459 3.0854 -8.7567 2.6460

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