GENERAL INFO

Title: 000140377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72764
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: -478.922511834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5883 -3.6912 -0.9262 4.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6987 -62.3074 -68.6953 10.0087 2.6011 -1.0423

JOB |

Energies

Energy Value Units
SCF Done: -478.922512347 Eh
Zero-point correction 0.179628 Eh
Thermal correction to Energy 0.189901 Eh
Thermal correction to Enthalpy 0.190846 Eh
Thermal correction to Gibbs Free Energy 0.143259 Eh
Sum of electronic and zero-point Energies -478.742885 Eh
Sum of electronic and thermal Energies -478.732611 Eh
Sum of electronic and thermal Enthalpies -478.731667 Eh
Sum of electronic and thermal Free Energies -478.779253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5507 -3.7191 0.8768 4.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3020 -62.8491 -68.7564 -9.8174 2.2902 1.4196

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