GENERAL INFO

Title: 000241027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO
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: -441.991053635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1312 -3.5663 -1.4857 4.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0122 -71.0922 -59.1390 -2.8132 0.2687 -5.6097

JOB |

Energies

Energy Value Units
SCF Done: -441.991022732 Eh
Zero-point correction 0.192876 Eh
Thermal correction to Energy 0.204772 Eh
Thermal correction to Enthalpy 0.205716 Eh
Thermal correction to Gibbs Free Energy 0.154227 Eh
Sum of electronic and zero-point Energies -441.798147 Eh
Sum of electronic and thermal Energies -441.786251 Eh
Sum of electronic and thermal Enthalpies -441.785307 Eh
Sum of electronic and thermal Free Energies -441.836796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7728 -3.7118 1.3534 4.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4821 -71.8312 -59.0681 1.4380 0.7612 5.2751

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