GENERAL INFO

Title: 000227406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.636644606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6506 -1.1552 -0.0896 1.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9784 -67.6395 -68.2080 -7.2564 -3.8398 1.2042

JOB |

Energies

Energy Value Units
SCF Done: -483.636641801 Eh
Zero-point correction 0.271229 Eh
Thermal correction to Energy 0.283335 Eh
Thermal correction to Enthalpy 0.284279 Eh
Thermal correction to Gibbs Free Energy 0.233433 Eh
Sum of electronic and zero-point Energies -483.365412 Eh
Sum of electronic and thermal Energies -483.353307 Eh
Sum of electronic and thermal Enthalpies -483.352363 Eh
Sum of electronic and thermal Free Energies -483.403208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6476 1.1544 0.1150 1.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6959 -67.6840 -68.4343 7.2365 4.0072 0.9923

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