GENERAL INFO

Title: 000243290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147821
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: -667.278342888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9321 -2.6350 1.1816 5.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7552 -84.8387 -86.5180 3.9415 2.1030 -3.1868

JOB |

Energies

Energy Value Units
SCF Done: -667.278350387 Eh
Zero-point correction 0.193768 Eh
Thermal correction to Energy 0.207328 Eh
Thermal correction to Enthalpy 0.208273 Eh
Thermal correction to Gibbs Free Energy 0.151513 Eh
Sum of electronic and zero-point Energies -667.084583 Eh
Sum of electronic and thermal Energies -667.071022 Eh
Sum of electronic and thermal Enthalpies -667.070078 Eh
Sum of electronic and thermal Free Energies -667.126837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9910 -2.5423 1.1366 5.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6224 -85.1065 -86.2497 3.5736 2.1964 -3.3165

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