GENERAL INFO

Title: 000096467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -707.484242198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1053 -1.4740 0.7014 1.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6754 -84.4881 -102.6486 -3.2275 6.9188 2.9738

JOB |

Energies

Energy Value Units
SCF Done: -707.484242796 Eh
Zero-point correction 0.230045 Eh
Thermal correction to Energy 0.244543 Eh
Thermal correction to Enthalpy 0.245487 Eh
Thermal correction to Gibbs Free Energy 0.184536 Eh
Sum of electronic and zero-point Energies -707.254198 Eh
Sum of electronic and thermal Energies -707.239700 Eh
Sum of electronic and thermal Enthalpies -707.238756 Eh
Sum of electronic and thermal Free Energies -707.299707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1270 -1.4919 -0.6585 1.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5869 -84.8851 -102.5132 3.1733 6.6113 -3.6244

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