GENERAL INFO

Title: 000233653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138579
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: -483.701098309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7956 -0.7407 -3.6801 3.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0151 -71.8913 -71.4183 1.7640 2.7561 -3.9825

JOB |

Energies

Energy Value Units
SCF Done: -483.701074297 Eh
Zero-point correction 0.268144 Eh
Thermal correction to Energy 0.282376 Eh
Thermal correction to Enthalpy 0.283320 Eh
Thermal correction to Gibbs Free Energy 0.225537 Eh
Sum of electronic and zero-point Energies -483.432931 Eh
Sum of electronic and thermal Energies -483.418699 Eh
Sum of electronic and thermal Enthalpies -483.417755 Eh
Sum of electronic and thermal Free Energies -483.475538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9629 0.8970 -3.6047 3.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3385 -72.3976 -70.8446 2.1395 -3.0847 4.1902

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