GENERAL INFO

Title: 000226118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134110
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: -629.104370980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8401 2.6718 -0.7869 6.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3780 -76.9089 -73.1958 -4.0038 2.4871 4.0792

JOB |

Energies

Energy Value Units
SCF Done: -629.104320832 Eh
Zero-point correction 0.186917 Eh
Thermal correction to Energy 0.199730 Eh
Thermal correction to Enthalpy 0.200674 Eh
Thermal correction to Gibbs Free Energy 0.146211 Eh
Sum of electronic and zero-point Energies -628.917404 Eh
Sum of electronic and thermal Energies -628.904591 Eh
Sum of electronic and thermal Enthalpies -628.903647 Eh
Sum of electronic and thermal Free Energies -628.958109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8816 -0.2755 2.6816 6.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7852 -70.8341 -79.3572 -0.8171 -4.3160 -1.3872

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