GENERAL INFO

Title: 000069185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -439.600236718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3093 0.4180 -0.0089 0.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3885 -50.4118 -63.0271 -2.7557 0.5548 -0.2218

JOB |

Energies

Energy Value Units
SCF Done: -439.600232384 Eh
Zero-point correction 0.150956 Eh
Thermal correction to Energy 0.160215 Eh
Thermal correction to Enthalpy 0.161159 Eh
Thermal correction to Gibbs Free Energy 0.116145 Eh
Sum of electronic and zero-point Energies -439.449276 Eh
Sum of electronic and thermal Energies -439.440018 Eh
Sum of electronic and thermal Enthalpies -439.439074 Eh
Sum of electronic and thermal Free Energies -439.484088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3141 0.4145 0.0087 0.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2161 -50.4839 -63.0551 -2.8246 -0.0026 -0.0335

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