GENERAL INFO

Title: 000019229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12998
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: -766.305099970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6469 -2.9710 0.3529 3.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1859 -97.1316 -99.5510 9.2639 -8.4034 -5.9092

JOB |

Energies

Energy Value Units
SCF Done: -766.305125504 Eh
Zero-point correction 0.309853 Eh
Thermal correction to Energy 0.328610 Eh
Thermal correction to Enthalpy 0.329554 Eh
Thermal correction to Gibbs Free Energy 0.261228 Eh
Sum of electronic and zero-point Energies -765.995273 Eh
Sum of electronic and thermal Energies -765.976516 Eh
Sum of electronic and thermal Enthalpies -765.975572 Eh
Sum of electronic and thermal Free Energies -766.043897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6341 -2.9855 -0.2337 3.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1775 -96.7201 -100.3333 -9.1170 -7.9666 5.5191

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