GENERAL INFO

Title: 000287390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO
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: -478.898088283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5416 -1.2521 1.2091 3.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4273 -55.6711 -71.1406 1.6495 1.6495 4.6238

JOB |

Energies

Energy Value Units
SCF Done: -478.898073682 Eh
Zero-point correction 0.182277 Eh
Thermal correction to Energy 0.191620 Eh
Thermal correction to Enthalpy 0.192564 Eh
Thermal correction to Gibbs Free Energy 0.148196 Eh
Sum of electronic and zero-point Energies -478.715797 Eh
Sum of electronic and thermal Energies -478.706454 Eh
Sum of electronic and thermal Enthalpies -478.705510 Eh
Sum of electronic and thermal Free Energies -478.749878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5089 1.3013 1.2253 3.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9925 -55.7274 -71.0937 1.7476 -1.7243 -4.5790

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