GENERAL INFO

Title: 000239025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3
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: -629.194327602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0446 -4.3450 -0.0040 5.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3248 -70.9093 -79.6169 -19.0868 0.0330 0.0477

JOB |

Energies

Energy Value Units
SCF Done: -629.194364001 Eh
Zero-point correction 0.188734 Eh
Thermal correction to Energy 0.201419 Eh
Thermal correction to Enthalpy 0.202363 Eh
Thermal correction to Gibbs Free Energy 0.149843 Eh
Sum of electronic and zero-point Energies -629.005630 Eh
Sum of electronic and thermal Energies -628.992945 Eh
Sum of electronic and thermal Enthalpies -628.992001 Eh
Sum of electronic and thermal Free Energies -629.044521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8699 4.4624 0.0027 5.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8996 -72.9186 -79.6174 18.9893 -0.0315 0.0549

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