GENERAL INFO

Title: 000232322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139261
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: -598.086730864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8083 0.9239 -1.3390 1.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6241 -76.6644 -83.9837 4.1074 -3.6675 5.8319

JOB |

Energies

Energy Value Units
SCF Done: -598.086709765 Eh
Zero-point correction 0.298598 Eh
Thermal correction to Energy 0.315601 Eh
Thermal correction to Enthalpy 0.316545 Eh
Thermal correction to Gibbs Free Energy 0.252486 Eh
Sum of electronic and zero-point Energies -597.788112 Eh
Sum of electronic and thermal Energies -597.771109 Eh
Sum of electronic and thermal Enthalpies -597.770165 Eh
Sum of electronic and thermal Free Energies -597.834224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8204 -0.9651 -1.3022 1.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4525 -77.2371 -83.6059 4.2519 3.5202 -6.1848

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