GENERAL INFO

Title: 000176041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106882
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: -766.297286324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5448 -1.1121 2.5875 2.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7076 -97.8754 -111.2281 4.1880 20.8766 4.0472

JOB |

Energies

Energy Value Units
SCF Done: -766.297283721 Eh
Zero-point correction 0.311218 Eh
Thermal correction to Energy 0.330046 Eh
Thermal correction to Enthalpy 0.330990 Eh
Thermal correction to Gibbs Free Energy 0.260599 Eh
Sum of electronic and zero-point Energies -765.986066 Eh
Sum of electronic and thermal Energies -765.967238 Eh
Sum of electronic and thermal Enthalpies -765.966293 Eh
Sum of electronic and thermal Free Energies -766.036684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5836 0.0423 -2.8081 2.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7344 -96.7959 -112.0579 -12.5494 18.3303 1.9351

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