GENERAL INFO

Title: 000222945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO3
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: -513.801558628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3684 -1.2939 -3.3571 3.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1386 -66.5753 -59.8059 -12.7237 1.3316 2.3791

JOB |

Energies

Energy Value Units
SCF Done: -513.801529563 Eh
Zero-point correction 0.143978 Eh
Thermal correction to Energy 0.155100 Eh
Thermal correction to Enthalpy 0.156044 Eh
Thermal correction to Gibbs Free Energy 0.106117 Eh
Sum of electronic and zero-point Energies -513.657551 Eh
Sum of electronic and thermal Energies -513.646430 Eh
Sum of electronic and thermal Enthalpies -513.645485 Eh
Sum of electronic and thermal Free Energies -513.695412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5748 -0.6720 3.5069 3.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2605 -69.0025 -59.7320 11.7239 -0.7068 -0.3379

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