GENERAL INFO

Title: 000096639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2
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: -554.057756454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4755 -3.2564 -0.0820 4.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6715 -64.0358 -74.2959 -8.0216 1.1050 -0.5439

JOB |

Energies

Energy Value Units
SCF Done: -554.057751774 Eh
Zero-point correction 0.183619 Eh
Thermal correction to Energy 0.195705 Eh
Thermal correction to Enthalpy 0.196649 Eh
Thermal correction to Gibbs Free Energy 0.144003 Eh
Sum of electronic and zero-point Energies -553.874133 Eh
Sum of electronic and thermal Energies -553.862047 Eh
Sum of electronic and thermal Enthalpies -553.861103 Eh
Sum of electronic and thermal Free Energies -553.913748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5156 -3.2122 0.1087 4.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6160 -64.5509 -74.3488 -8.4400 -0.2960 -0.2195

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