GENERAL INFO

Title: 000271611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO3
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: -707.664938240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2889 -0.9560 1.0895 4.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4826 -101.1343 -86.9735 3.8557 0.6404 2.8728

JOB |

Energies

Energy Value Units
SCF Done: -707.664920673 Eh
Zero-point correction 0.245354 Eh
Thermal correction to Energy 0.259217 Eh
Thermal correction to Enthalpy 0.260161 Eh
Thermal correction to Gibbs Free Energy 0.206063 Eh
Sum of electronic and zero-point Energies -707.419566 Eh
Sum of electronic and thermal Energies -707.405704 Eh
Sum of electronic and thermal Enthalpies -707.404760 Eh
Sum of electronic and thermal Free Energies -707.458857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2922 -1.0625 0.9699 4.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3552 -101.2865 -87.2211 3.6299 0.3900 3.0162

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