GENERAL INFO

Title: 000097904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62337
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: -478.908007558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3930 1.4098 -3.1291 4.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8447 -61.9513 -68.3762 3.9098 -9.2358 4.6237

JOB |

Energies

Energy Value Units
SCF Done: -478.908011008 Eh
Zero-point correction 0.180471 Eh
Thermal correction to Energy 0.190855 Eh
Thermal correction to Enthalpy 0.191799 Eh
Thermal correction to Gibbs Free Energy 0.142752 Eh
Sum of electronic and zero-point Energies -478.727540 Eh
Sum of electronic and thermal Energies -478.717156 Eh
Sum of electronic and thermal Enthalpies -478.716212 Eh
Sum of electronic and thermal Free Energies -478.765259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0348 0.8880 2.7398 4.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7750 -60.1405 -65.6928 3.2838 7.6107 -1.7774

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