GENERAL INFO

Title: 000012107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6646
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: -478.921723527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 3.5889 0.5565 3.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4274 -61.3613 -69.3140 6.8798 0.0034 0.1844

JOB |

Energies

Energy Value Units
SCF Done: -478.921736034 Eh
Zero-point correction 0.180734 Eh
Thermal correction to Energy 0.191127 Eh
Thermal correction to Enthalpy 0.192071 Eh
Thermal correction to Gibbs Free Energy 0.143792 Eh
Sum of electronic and zero-point Energies -478.741002 Eh
Sum of electronic and thermal Energies -478.730609 Eh
Sum of electronic and thermal Enthalpies -478.729665 Eh
Sum of electronic and thermal Free Energies -478.777944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0259 -3.6317 0.0155 3.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3290 -61.5245 -69.2291 6.2089 0.7748 0.6655

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