GENERAL INFO

Title: 000207286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO
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: -363.517994681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1595 0.5655 -0.4161 2.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9679 -44.2537 -48.5646 3.2410 -0.3739 -1.3339

JOB |

Energies

Energy Value Units
SCF Done: -363.517987139 Eh
Zero-point correction 0.138947 Eh
Thermal correction to Energy 0.146604 Eh
Thermal correction to Enthalpy 0.147548 Eh
Thermal correction to Gibbs Free Energy 0.106308 Eh
Sum of electronic and zero-point Energies -363.379040 Eh
Sum of electronic and thermal Energies -363.371383 Eh
Sum of electronic and thermal Enthalpies -363.370439 Eh
Sum of electronic and thermal Free Energies -363.411679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0246 0.9730 0.3324 2.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3050 -43.1876 -48.8517 -1.8428 0.2047 0.5613

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