GENERAL INFO

Title: 000293079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO
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: -401.603808548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8600 -4.2540 -0.0002 4.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1982 -54.5156 -55.5866 8.8688 -0.0002 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -401.603809250 Eh
Zero-point correction 0.145765 Eh
Thermal correction to Energy 0.154581 Eh
Thermal correction to Enthalpy 0.155525 Eh
Thermal correction to Gibbs Free Energy 0.111987 Eh
Sum of electronic and zero-point Energies -401.458045 Eh
Sum of electronic and thermal Energies -401.449228 Eh
Sum of electronic and thermal Enthalpies -401.448284 Eh
Sum of electronic and thermal Free Energies -401.491822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7142 -4.3149 0.0002 4.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5501 -55.3956 -55.5864 -8.5873 -0.0002 -0.0009

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