GENERAL INFO

Title: 000297630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189019
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: -665.938981297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5570 5.5256 1.2403 7.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7557 -80.1688 -81.2217 -2.3471 0.6588 -0.7377

JOB |

Energies

Energy Value Units
SCF Done: -665.938965921 Eh
Zero-point correction 0.170528 Eh
Thermal correction to Energy 0.182791 Eh
Thermal correction to Enthalpy 0.183735 Eh
Thermal correction to Gibbs Free Energy 0.128416 Eh
Sum of electronic and zero-point Energies -665.768438 Eh
Sum of electronic and thermal Energies -665.756175 Eh
Sum of electronic and thermal Enthalpies -665.755231 Eh
Sum of electronic and thermal Free Energies -665.810550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5441 5.6654 0.3081 7.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0858 -80.3603 -80.7263 -2.1934 1.1047 -0.5553

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