GENERAL INFO

Title: 000292537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181053
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: -667.241836240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0036 2.5900 0.2068 4.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5674 -84.0148 -84.0407 6.1905 -0.0379 -0.4016

JOB |

Energies

Energy Value Units
SCF Done: -667.241824054 Eh
Zero-point correction 0.193170 Eh
Thermal correction to Energy 0.206611 Eh
Thermal correction to Enthalpy 0.207555 Eh
Thermal correction to Gibbs Free Energy 0.152166 Eh
Sum of electronic and zero-point Energies -667.048654 Eh
Sum of electronic and thermal Energies -667.035213 Eh
Sum of electronic and thermal Enthalpies -667.034269 Eh
Sum of electronic and thermal Free Energies -667.089658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8588 -2.8084 0.0000 4.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2365 -83.8925 -83.9758 -5.9405 -0.0297 -0.0006

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