GENERAL INFO

Title: 000276955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21NO
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: -484.853499991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4233 0.0019 0.3144 1.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7664 -76.2785 -66.8622 0.0604 -4.4547 1.2656

JOB |

Energies

Energy Value Units
SCF Done: -484.853511949 Eh
Zero-point correction 0.290091 Eh
Thermal correction to Energy 0.304856 Eh
Thermal correction to Enthalpy 0.305800 Eh
Thermal correction to Gibbs Free Energy 0.248546 Eh
Sum of electronic and zero-point Energies -484.563421 Eh
Sum of electronic and thermal Energies -484.548656 Eh
Sum of electronic and thermal Enthalpies -484.547712 Eh
Sum of electronic and thermal Free Energies -484.604966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4164 -0.2504 -0.2392 1.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5334 -75.2979 -67.9022 2.2570 3.7722 3.0918

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