GENERAL INFO

Title: 000291037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO
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: -477.665969891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6415 -1.1990 -0.2479 5.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7509 -60.5506 -65.8605 -4.4036 2.2951 3.4896

JOB |

Energies

Energy Value Units
SCF Done: -477.665972981 Eh
Zero-point correction 0.156287 Eh
Thermal correction to Energy 0.166449 Eh
Thermal correction to Enthalpy 0.167393 Eh
Thermal correction to Gibbs Free Energy 0.119744 Eh
Sum of electronic and zero-point Energies -477.509686 Eh
Sum of electronic and thermal Energies -477.499524 Eh
Sum of electronic and thermal Enthalpies -477.498580 Eh
Sum of electronic and thermal Free Energies -477.546229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6756 -1.0430 -0.1592 5.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9076 -60.2127 -65.9061 -3.2837 2.5412 3.5149

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