GENERAL INFO

Title: 000079215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -630.197885019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1706 -0.0074 -0.6200 2.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9376 -92.4462 -82.6692 -0.0368 -1.4353 0.0249

JOB |

Energies

Energy Value Units
SCF Done: -630.197886843 Eh
Zero-point correction 0.196654 Eh
Thermal correction to Energy 0.209111 Eh
Thermal correction to Enthalpy 0.210055 Eh
Thermal correction to Gibbs Free Energy 0.156948 Eh
Sum of electronic and zero-point Energies -630.001233 Eh
Sum of electronic and thermal Energies -629.988776 Eh
Sum of electronic and thermal Enthalpies -629.987832 Eh
Sum of electronic and thermal Free Energies -630.040939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1684 -0.0065 0.6276 2.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1857 -92.4462 -82.6684 0.0360 -1.5981 -0.0124

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