GENERAL INFO

Title: 000226130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3
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: -745.765807986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5407 -2.4717 -3.6598 5.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3262 -89.7490 -91.9868 -10.0946 -2.7392 1.9758

JOB |

Energies

Energy Value Units
SCF Done: -745.765825661 Eh
Zero-point correction 0.249163 Eh
Thermal correction to Energy 0.265840 Eh
Thermal correction to Enthalpy 0.266784 Eh
Thermal correction to Gibbs Free Energy 0.202089 Eh
Sum of electronic and zero-point Energies -745.516662 Eh
Sum of electronic and thermal Energies -745.499985 Eh
Sum of electronic and thermal Enthalpies -745.499041 Eh
Sum of electronic and thermal Free Energies -745.563737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8091 2.2379 2.5376 5.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3146 -95.1559 -92.6753 5.9815 -0.6285 0.8725

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