GENERAL INFO

Title: 000245054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23NO
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: -524.089533142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3199 -0.5371 2.1127 2.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0704 -76.8382 -81.6710 3.8187 -7.5255 0.8318

JOB |

Energies

Energy Value Units
SCF Done: -524.089538487 Eh
Zero-point correction 0.317238 Eh
Thermal correction to Energy 0.333613 Eh
Thermal correction to Enthalpy 0.334557 Eh
Thermal correction to Gibbs Free Energy 0.271403 Eh
Sum of electronic and zero-point Energies -523.772301 Eh
Sum of electronic and thermal Energies -523.755926 Eh
Sum of electronic and thermal Enthalpies -523.754982 Eh
Sum of electronic and thermal Free Energies -523.818136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4841 -1.5348 1.5043 2.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6707 -77.3543 -79.5335 8.2658 -4.6720 2.0295

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