GENERAL INFO

Title: 000028654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 3
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: -784.939543574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2483 -1.2837 0.0338 1.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2023 -95.9786 -103.9458 -6.5768 1.2722 -0.8313

JOB |

Energies

Energy Value Units
SCF Done: -784.939536318 Eh
Zero-point correction 0.278449 Eh
Thermal correction to Energy 0.294775 Eh
Thermal correction to Enthalpy 0.295719 Eh
Thermal correction to Gibbs Free Energy 0.235147 Eh
Sum of electronic and zero-point Energies -784.661087 Eh
Sum of electronic and thermal Energies -784.644761 Eh
Sum of electronic and thermal Enthalpies -784.643817 Eh
Sum of electronic and thermal Free Energies -784.704389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2134 1.2785 -0.1764 1.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7230 -95.8404 -103.3244 6.5687 -2.9955 -2.3345

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