GENERAL INFO

Title: 000052038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -728.628106290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0650 0.1984 -3.4101 9.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8151 -78.9411 -90.7601 6.9156 -5.3811 -2.1339

JOB |

Energies

Energy Value Units
SCF Done: -728.628079288 Eh
Zero-point correction 0.320415 Eh
Thermal correction to Energy 0.338088 Eh
Thermal correction to Enthalpy 0.339032 Eh
Thermal correction to Gibbs Free Energy 0.272696 Eh
Sum of electronic and zero-point Energies -728.307665 Eh
Sum of electronic and thermal Energies -728.289992 Eh
Sum of electronic and thermal Enthalpies -728.289047 Eh
Sum of electronic and thermal Free Energies -728.355383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7762 -2.0429 -3.5909 8.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4589 -79.6100 -91.8406 3.5326 -1.2350 -1.8857

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