GENERAL INFO

Title: 000247990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150859
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: -483.658615233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6436 -1.0810 0.1444 1.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4976 -68.1985 -70.6301 6.8217 -2.1074 2.6175

JOB |

Energies

Energy Value Units
SCF Done: -483.658554787 Eh
Zero-point correction 0.268201 Eh
Thermal correction to Energy 0.281520 Eh
Thermal correction to Enthalpy 0.282464 Eh
Thermal correction to Gibbs Free Energy 0.227683 Eh
Sum of electronic and zero-point Energies -483.390354 Eh
Sum of electronic and thermal Energies -483.377035 Eh
Sum of electronic and thermal Enthalpies -483.376090 Eh
Sum of electronic and thermal Free Energies -483.430872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6045 1.1452 0.0543 1.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7789 -69.2324 -70.0243 6.9760 1.2930 -3.0881

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