GENERAL INFO

Title: 000031969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19865
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: -630.161769180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5824 5.0964 -0.2009 7.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6402 -66.6313 -85.3965 0.7734 -0.4679 -0.0505

JOB |

Energies

Energy Value Units
SCF Done: -630.161747289 Eh
Zero-point correction 0.196004 Eh
Thermal correction to Energy 0.208520 Eh
Thermal correction to Enthalpy 0.209464 Eh
Thermal correction to Gibbs Free Energy 0.156768 Eh
Sum of electronic and zero-point Energies -629.965743 Eh
Sum of electronic and thermal Energies -629.953228 Eh
Sum of electronic and thermal Enthalpies -629.952284 Eh
Sum of electronic and thermal Free Energies -630.004979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8146 4.8339 0.0043 7.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3447 -67.3223 -85.3783 -0.6942 0.0144 -0.0156

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