GENERAL INFO

Title: 000299625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187893
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: -439.496957106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8190 -2.3406 -2.1614 3.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2249 -63.4256 -57.1121 -4.8863 -3.2071 -5.3919

JOB |

Energies

Energy Value Units
SCF Done: -439.496919572 Eh
Zero-point correction 0.145524 Eh
Thermal correction to Energy 0.156974 Eh
Thermal correction to Enthalpy 0.157918 Eh
Thermal correction to Gibbs Free Energy 0.107499 Eh
Sum of electronic and zero-point Energies -439.351396 Eh
Sum of electronic and thermal Energies -439.339946 Eh
Sum of electronic and thermal Enthalpies -439.339002 Eh
Sum of electronic and thermal Free Energies -439.389421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4281 3.1326 1.8610 3.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3721 -66.3067 -56.0455 -1.3113 0.3965 -5.4130

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