GENERAL INFO

Title: 000057869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 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: -783.494625606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5072 1.5875 -0.7679 1.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9627 -113.2256 -101.5178 -0.9809 -8.9588 5.4955

JOB |

Energies

Energy Value Units
SCF Done: -783.494606043 Eh
Zero-point correction 0.320355 Eh
Thermal correction to Energy 0.340328 Eh
Thermal correction to Enthalpy 0.341272 Eh
Thermal correction to Gibbs Free Energy 0.267613 Eh
Sum of electronic and zero-point Energies -783.174251 Eh
Sum of electronic and thermal Energies -783.154278 Eh
Sum of electronic and thermal Enthalpies -783.153334 Eh
Sum of electronic and thermal Free Energies -783.226993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5057 -1.6692 -0.5699 1.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7639 -114.4593 -100.3418 -0.2960 8.9155 -3.9519

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