GENERAL INFO

Title: 000286294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO2
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: -628.936958825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6657 4.0807 -1.7497 7.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6641 -82.1312 -76.0394 8.9727 -4.6908 -2.1658

JOB |

Energies

Energy Value Units
SCF Done: -628.936954127 Eh
Zero-point correction 0.171198 Eh
Thermal correction to Energy 0.183310 Eh
Thermal correction to Enthalpy 0.184254 Eh
Thermal correction to Gibbs Free Energy 0.130724 Eh
Sum of electronic and zero-point Energies -628.765756 Eh
Sum of electronic and thermal Energies -628.753644 Eh
Sum of electronic and thermal Enthalpies -628.752700 Eh
Sum of electronic and thermal Free Energies -628.806231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6757 4.0450 1.7989 7.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8712 -76.5454 -81.8740 9.6253 4.1508 -2.7329

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