GENERAL INFO

Title: 000202081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -690.201913171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7421 -0.1542 0.0484 2.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2154 -91.5445 -98.1045 1.7678 -0.4101 4.4156

JOB |

Energies

Energy Value Units
SCF Done: -690.201929678 Eh
Zero-point correction 0.304696 Eh
Thermal correction to Energy 0.320136 Eh
Thermal correction to Enthalpy 0.321081 Eh
Thermal correction to Gibbs Free Energy 0.259470 Eh
Sum of electronic and zero-point Energies -689.897234 Eh
Sum of electronic and thermal Energies -689.881793 Eh
Sum of electronic and thermal Enthalpies -689.880849 Eh
Sum of electronic and thermal Free Energies -689.942460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7308 -0.2890 0.0762 2.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8614 -98.2104 -91.5260 0.7744 2.1778 4.4624

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