GENERAL INFO

Title: 000271510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO3
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: -708.871329500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0693 -0.8025 -3.4872 3.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8280 -95.5278 -88.9754 -7.6371 19.5994 1.7432

JOB |

Energies

Energy Value Units
SCF Done: -708.871326802 Eh
Zero-point correction 0.266095 Eh
Thermal correction to Energy 0.282116 Eh
Thermal correction to Enthalpy 0.283061 Eh
Thermal correction to Gibbs Free Energy 0.219176 Eh
Sum of electronic and zero-point Energies -708.605231 Eh
Sum of electronic and thermal Energies -708.589210 Eh
Sum of electronic and thermal Enthalpies -708.588266 Eh
Sum of electronic and thermal Free Energies -708.652151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0312 0.9580 -3.4485 3.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4542 -95.5655 -89.6286 -16.0561 13.6235 -1.6088

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