GENERAL INFO

Title: 000242575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145939
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: -629.151587486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7230 -2.5801 -1.0143 3.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9689 -85.3790 -78.0187 17.0632 5.7888 -3.3385

JOB |

Energies

Energy Value Units
SCF Done: -629.151585706 Eh
Zero-point correction 0.187052 Eh
Thermal correction to Energy 0.199798 Eh
Thermal correction to Enthalpy 0.200743 Eh
Thermal correction to Gibbs Free Energy 0.147179 Eh
Sum of electronic and zero-point Energies -628.964534 Eh
Sum of electronic and thermal Energies -628.951787 Eh
Sum of electronic and thermal Enthalpies -628.950843 Eh
Sum of electronic and thermal Free Energies -629.004407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7984 2.7178 0.1795 3.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3316 -85.0937 -76.5672 -18.5478 -1.2407 0.8964

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