GENERAL INFO

Title: 000025882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -745.706128667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4296 5.7368 -0.3381 6.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7298 -92.5255 -97.6438 -14.3736 -3.5120 -0.0860

JOB |

Energies

Energy Value Units
SCF Done: -745.706130016 Eh
Zero-point correction 0.248645 Eh
Thermal correction to Energy 0.264317 Eh
Thermal correction to Enthalpy 0.265261 Eh
Thermal correction to Gibbs Free Energy 0.203761 Eh
Sum of electronic and zero-point Energies -745.457485 Eh
Sum of electronic and thermal Energies -745.441813 Eh
Sum of electronic and thermal Enthalpies -745.440869 Eh
Sum of electronic and thermal Free Energies -745.502369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3769 5.6699 1.0623 6.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8364 -92.5305 -97.5708 15.1813 -1.8715 0.2959

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