GENERAL INFO

Title: 000029905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 1
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: -478.886506580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4294 2.2378 -0.9169 2.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0371 -61.0932 -67.2917 4.7000 -6.3602 -0.0449

JOB |

Energies

Energy Value Units
SCF Done: -478.886500596 Eh
Zero-point correction 0.181467 Eh
Thermal correction to Energy 0.191320 Eh
Thermal correction to Enthalpy 0.192264 Eh
Thermal correction to Gibbs Free Energy 0.145657 Eh
Sum of electronic and zero-point Energies -478.705034 Eh
Sum of electronic and thermal Energies -478.695181 Eh
Sum of electronic and thermal Enthalpies -478.694237 Eh
Sum of electronic and thermal Free Energies -478.740844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4731 2.1966 0.9920 2.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8622 -61.3197 -67.5054 -4.1914 -6.3266 0.0470

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