GENERAL INFO

Title: 000287444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO
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: -439.594678576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4649 -0.8239 0.1581 3.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5501 -51.5563 -63.0663 5.2547 -0.1565 -0.7390

JOB |

Energies

Energy Value Units
SCF Done: -439.594676839 Eh
Zero-point correction 0.150259 Eh
Thermal correction to Energy 0.158777 Eh
Thermal correction to Enthalpy 0.159721 Eh
Thermal correction to Gibbs Free Energy 0.116103 Eh
Sum of electronic and zero-point Energies -439.444418 Eh
Sum of electronic and thermal Energies -439.435900 Eh
Sum of electronic and thermal Enthalpies -439.434956 Eh
Sum of electronic and thermal Free Energies -439.478574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4696 0.8198 0.0026 3.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1312 -51.5725 -63.1070 5.1727 -0.0047 -0.0039

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