GENERAL INFO

Title: 000230720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140572
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: -707.709372793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2698 3.5917 0.0792 3.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3010 -87.1989 -91.9342 2.8578 -0.6314 -0.3048

JOB |

Energies

Energy Value Units
SCF Done: -707.709369753 Eh
Zero-point correction 0.243906 Eh
Thermal correction to Energy 0.259652 Eh
Thermal correction to Enthalpy 0.260597 Eh
Thermal correction to Gibbs Free Energy 0.199251 Eh
Sum of electronic and zero-point Energies -707.465464 Eh
Sum of electronic and thermal Energies -707.449717 Eh
Sum of electronic and thermal Enthalpies -707.448773 Eh
Sum of electronic and thermal Free Energies -707.510119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2498 -3.5940 0.0102 3.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2884 -87.0942 -91.9343 -3.1917 -0.0143 0.0360

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