GENERAL INFO

Title: 000091582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58997
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: -515.948560677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7044 1.9136 -0.5765 2.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1274 -64.7549 -67.2778 -4.9896 3.3631 1.7851

JOB |

Energies

Energy Value Units
SCF Done: -515.948569932 Eh
Zero-point correction 0.179146 Eh
Thermal correction to Energy 0.189630 Eh
Thermal correction to Enthalpy 0.190574 Eh
Thermal correction to Gibbs Free Energy 0.143098 Eh
Sum of electronic and zero-point Energies -515.769424 Eh
Sum of electronic and thermal Energies -515.758940 Eh
Sum of electronic and thermal Enthalpies -515.757996 Eh
Sum of electronic and thermal Free Energies -515.805472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7799 1.9064 -0.4975 2.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7582 -64.3805 -66.8269 -5.4133 3.9324 1.4257

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