GENERAL INFO

Title: 000026428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -515.953754318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6077 0.1190 0.2254 4.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7799 -70.0847 -65.3454 -6.2092 -1.9969 -1.0825

JOB |

Energies

Energy Value Units
SCF Done: -515.953755352 Eh
Zero-point correction 0.174400 Eh
Thermal correction to Energy 0.187002 Eh
Thermal correction to Enthalpy 0.187946 Eh
Thermal correction to Gibbs Free Energy 0.134263 Eh
Sum of electronic and zero-point Energies -515.779356 Eh
Sum of electronic and thermal Energies -515.766753 Eh
Sum of electronic and thermal Enthalpies -515.765809 Eh
Sum of electronic and thermal Free Energies -515.819492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6084 -0.0389 -0.2363 4.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9877 -70.2633 -65.3641 6.2945 2.0093 -1.1697

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