GENERAL INFO

Title: 000231881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO3
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: -705.272842863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4722 -1.6360 -4.1859 4.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7952 -88.7224 -98.5204 -1.5920 1.0701 -2.5089

JOB |

Energies

Energy Value Units
SCF Done: -705.272820230 Eh
Zero-point correction 0.197835 Eh
Thermal correction to Energy 0.212342 Eh
Thermal correction to Enthalpy 0.213286 Eh
Thermal correction to Gibbs Free Energy 0.154194 Eh
Sum of electronic and zero-point Energies -705.074985 Eh
Sum of electronic and thermal Energies -705.060478 Eh
Sum of electronic and thermal Enthalpies -705.059534 Eh
Sum of electronic and thermal Free Energies -705.118626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8953 -4.4276 0.1257 4.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2850 -97.2261 -88.3228 3.2456 2.0197 0.5439

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