GENERAL INFO

Title: 000230540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140721
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: -667.278641167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4311 -3.7130 -0.2673 3.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0171 -62.7644 -83.6069 -0.5740 0.8249 2.0150

JOB |

Energies

Energy Value Units
SCF Done: -667.278638382 Eh
Zero-point correction 0.192541 Eh
Thermal correction to Energy 0.206640 Eh
Thermal correction to Enthalpy 0.207584 Eh
Thermal correction to Gibbs Free Energy 0.148836 Eh
Sum of electronic and zero-point Energies -667.086097 Eh
Sum of electronic and thermal Energies -667.071998 Eh
Sum of electronic and thermal Enthalpies -667.071054 Eh
Sum of electronic and thermal Free Energies -667.129802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5223 -3.6864 0.0228 3.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2924 -63.1422 -83.7485 0.0289 0.0676 -0.0080

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