GENERAL INFO

Title: 000286422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO3
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: -667.274765945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5229 -1.9774 -1.3542 2.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1057 -81.2082 -83.9235 -15.6163 -3.7742 -0.9108

JOB |

Energies

Energy Value Units
SCF Done: -667.274775752 Eh
Zero-point correction 0.193619 Eh
Thermal correction to Energy 0.206965 Eh
Thermal correction to Enthalpy 0.207909 Eh
Thermal correction to Gibbs Free Energy 0.152669 Eh
Sum of electronic and zero-point Energies -667.081157 Eh
Sum of electronic and thermal Energies -667.067811 Eh
Sum of electronic and thermal Enthalpies -667.066866 Eh
Sum of electronic and thermal Free Energies -667.122107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5530 -1.9777 1.3417 2.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7031 -81.9157 -83.9542 15.3483 -3.5716 1.0972

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