GENERAL INFO

Title: 000020789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -746.949771478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3356 2.9921 1.0453 3.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8835 -90.3131 -90.7371 12.2067 11.8246 4.1243

JOB |

Energies

Energy Value Units
SCF Done: -746.949715192 Eh
Zero-point correction 0.271968 Eh
Thermal correction to Energy 0.289166 Eh
Thermal correction to Enthalpy 0.290110 Eh
Thermal correction to Gibbs Free Energy 0.221981 Eh
Sum of electronic and zero-point Energies -746.677747 Eh
Sum of electronic and thermal Energies -746.660549 Eh
Sum of electronic and thermal Enthalpies -746.659605 Eh
Sum of electronic and thermal Free Energies -746.727734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1655 -3.0997 0.9272 3.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2172 -90.6493 -92.4789 12.5826 -10.9260 -2.9826

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