GENERAL INFO

Title: 000264299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO3
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: -666.003656140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3622 -1.9514 0.0000 1.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0126 -88.8801 -81.9196 -2.3569 -0.0010 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -666.003652936 Eh
Zero-point correction 0.170687 Eh
Thermal correction to Energy 0.183003 Eh
Thermal correction to Enthalpy 0.183947 Eh
Thermal correction to Gibbs Free Energy 0.130290 Eh
Sum of electronic and zero-point Energies -665.832966 Eh
Sum of electronic and thermal Energies -665.820650 Eh
Sum of electronic and thermal Enthalpies -665.819706 Eh
Sum of electronic and thermal Free Energies -665.873363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3917 1.9457 0.0000 1.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8095 -88.9232 -81.9196 -2.1642 0.0012 0.0013

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