GENERAL INFO

Title: 000115438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -728.303222597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0893 1.7467 5.5448 5.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3953 -91.9476 -100.2979 -2.4056 0.8613 -0.1643

JOB |

Energies

Energy Value Units
SCF Done: -728.303253604 Eh
Zero-point correction 0.308777 Eh
Thermal correction to Energy 0.325339 Eh
Thermal correction to Enthalpy 0.326283 Eh
Thermal correction to Gibbs Free Energy 0.263189 Eh
Sum of electronic and zero-point Energies -727.994477 Eh
Sum of electronic and thermal Energies -727.977914 Eh
Sum of electronic and thermal Enthalpies -727.976970 Eh
Sum of electronic and thermal Free Energies -728.040064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0971 -4.0200 4.1994 5.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6012 -94.0703 -98.2579 -0.7801 -1.1515 3.6684

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