GENERAL INFO

Title: 000095298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61090
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: -630.132202323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3737 -5.2363 2.3178 5.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8478 -92.7358 -80.7697 -2.0260 6.3874 1.4546

JOB |

Energies

Energy Value Units
SCF Done: -630.132178944 Eh
Zero-point correction 0.193444 Eh
Thermal correction to Energy 0.207221 Eh
Thermal correction to Enthalpy 0.208165 Eh
Thermal correction to Gibbs Free Energy 0.149454 Eh
Sum of electronic and zero-point Energies -629.938735 Eh
Sum of electronic and thermal Energies -629.924958 Eh
Sum of electronic and thermal Enthalpies -629.924014 Eh
Sum of electronic and thermal Free Energies -629.982725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3711 -5.5262 -0.7165 5.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4476 -94.4004 -81.8940 -1.2396 4.0651 1.5627

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