GENERAL INFO

Title: 000220647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO2
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: -597.998640636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2673 -1.8869 -0.2893 4.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8516 -81.8547 -83.4992 -9.7750 -2.3928 1.4742

JOB |

Energies

Energy Value Units
SCF Done: -597.998735536 Eh
Zero-point correction 0.299559 Eh
Thermal correction to Energy 0.316198 Eh
Thermal correction to Enthalpy 0.317142 Eh
Thermal correction to Gibbs Free Energy 0.251558 Eh
Sum of electronic and zero-point Energies -597.699177 Eh
Sum of electronic and thermal Energies -597.682537 Eh
Sum of electronic and thermal Enthalpies -597.681593 Eh
Sum of electronic and thermal Free Energies -597.747178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2544 -1.7324 -0.8676 4.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6594 -83.1313 -82.3885 -9.0809 -5.3589 1.6518

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