GENERAL INFO

Title: 000297001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO3
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: -589.837671532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3899 0.0770 1.7000 5.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5187 -60.2119 -71.8213 -0.6572 1.0163 -1.1898

JOB |

Energies

Energy Value Units
SCF Done: -589.837677638 Eh
Zero-point correction 0.158000 Eh
Thermal correction to Energy 0.169685 Eh
Thermal correction to Enthalpy 0.170629 Eh
Thermal correction to Gibbs Free Energy 0.120018 Eh
Sum of electronic and zero-point Energies -589.679677 Eh
Sum of electronic and thermal Energies -589.667993 Eh
Sum of electronic and thermal Enthalpies -589.667049 Eh
Sum of electronic and thermal Free Energies -589.717660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2937 -0.8209 1.8026 5.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2727 -60.1622 -72.1390 1.3519 -1.2087 0.5806

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