GENERAL INFO

Title: 000276959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174358
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: -484.859464538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8308 1.1348 1.6328 2.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3663 -70.0003 -70.5905 -2.1304 -6.5862 1.3446

JOB |

Energies

Energy Value Units
SCF Done: -484.859447318 Eh
Zero-point correction 0.288026 Eh
Thermal correction to Energy 0.303200 Eh
Thermal correction to Enthalpy 0.304144 Eh
Thermal correction to Gibbs Free Energy 0.245110 Eh
Sum of electronic and zero-point Energies -484.571421 Eh
Sum of electronic and thermal Energies -484.556248 Eh
Sum of electronic and thermal Enthalpies -484.555304 Eh
Sum of electronic and thermal Free Energies -484.614337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8364 -0.8155 1.8080 2.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3882 -70.5159 -70.2607 -0.9088 6.9348 -1.3251

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