GENERAL INFO

Title: 000231988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139524
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: -667.277677237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3932 -1.9245 0.1104 3.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5171 -77.1100 -83.7275 12.5054 -1.3964 -0.6213

JOB |

Energies

Energy Value Units
SCF Done: -667.277699150 Eh
Zero-point correction 0.192167 Eh
Thermal correction to Energy 0.204574 Eh
Thermal correction to Enthalpy 0.205518 Eh
Thermal correction to Gibbs Free Energy 0.152050 Eh
Sum of electronic and zero-point Energies -667.085532 Eh
Sum of electronic and thermal Energies -667.073125 Eh
Sum of electronic and thermal Enthalpies -667.072181 Eh
Sum of electronic and thermal Free Energies -667.125649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4734 -1.8231 0.0001 3.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4711 -76.4171 -83.7963 -12.8552 -0.0273 -0.0056

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