GENERAL INFO

Title: 000058898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 2
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: -766.351252406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6752 -0.0186 1.5808 1.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4074 -84.4943 -106.1695 -8.1042 -5.4032 3.1842

JOB |

Energies

Energy Value Units
SCF Done: -766.351241151 Eh
Zero-point correction 0.312914 Eh
Thermal correction to Energy 0.331299 Eh
Thermal correction to Enthalpy 0.332243 Eh
Thermal correction to Gibbs Free Energy 0.263056 Eh
Sum of electronic and zero-point Energies -766.038327 Eh
Sum of electronic and thermal Energies -766.019942 Eh
Sum of electronic and thermal Enthalpies -766.018998 Eh
Sum of electronic and thermal Free Energies -766.088185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6072 -0.2632 -1.5863 1.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6555 -84.0842 -106.4354 8.8085 2.4568 -1.1818

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