GENERAL INFO

Title: 000277948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177311
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: -629.002553538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2029 3.1702 -0.0058 4.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2374 -71.5558 -86.5818 -1.1988 -0.0183 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -629.002556665 Eh
Zero-point correction 0.174919 Eh
Thermal correction to Energy 0.186506 Eh
Thermal correction to Enthalpy 0.187450 Eh
Thermal correction to Gibbs Free Energy 0.137334 Eh
Sum of electronic and zero-point Energies -628.827638 Eh
Sum of electronic and thermal Energies -628.816051 Eh
Sum of electronic and thermal Enthalpies -628.815107 Eh
Sum of electronic and thermal Free Energies -628.865223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2604 -3.1111 0.0051 4.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9805 -71.8052 -86.5816 1.3238 0.0194 -0.0087

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