GENERAL INFO

Title: 000045801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 1 O 1
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: -598.190149121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5606 0.0387 -1.6711 7.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4576 -66.9378 -80.6634 -3.1355 -4.3040 -3.3073

JOB |

Energies

Energy Value Units
SCF Done: -598.190162608 Eh
Zero-point correction 0.297711 Eh
Thermal correction to Energy 0.313742 Eh
Thermal correction to Enthalpy 0.314686 Eh
Thermal correction to Gibbs Free Energy 0.255705 Eh
Sum of electronic and zero-point Energies -597.892451 Eh
Sum of electronic and thermal Energies -597.876421 Eh
Sum of electronic and thermal Enthalpies -597.875477 Eh
Sum of electronic and thermal Free Energies -597.934457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2621 0.0140 1.6093 7.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2574 -66.8390 -80.9265 3.4072 3.8921 -3.2642

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