GENERAL INFO

Title: 000211525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.518208398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9467 8.6316 1.2040 9.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0861 -89.7749 -90.4743 15.0542 1.4822 -1.9412

JOB |

Energies

Energy Value Units
SCF Done: -706.518227648 Eh
Zero-point correction 0.220859 Eh
Thermal correction to Energy 0.235171 Eh
Thermal correction to Enthalpy 0.236116 Eh
Thermal correction to Gibbs Free Energy 0.178492 Eh
Sum of electronic and zero-point Energies -706.297368 Eh
Sum of electronic and thermal Energies -706.283056 Eh
Sum of electronic and thermal Enthalpies -706.282112 Eh
Sum of electronic and thermal Free Energies -706.339736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5735 8.4026 0.0855 9.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2261 -87.6534 -90.0554 -14.3572 -0.2330 -0.1567

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