GENERAL INFO

Title: 000082013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52559
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: -745.728705488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5357 2.2249 0.5679 3.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3059 -99.1235 -92.4275 6.9428 -8.1748 -6.3584

JOB |

Energies

Energy Value Units
SCF Done: -745.728643963 Eh
Zero-point correction 0.252230 Eh
Thermal correction to Energy 0.266896 Eh
Thermal correction to Enthalpy 0.267840 Eh
Thermal correction to Gibbs Free Energy 0.209696 Eh
Sum of electronic and zero-point Energies -745.476414 Eh
Sum of electronic and thermal Energies -745.461748 Eh
Sum of electronic and thermal Enthalpies -745.460804 Eh
Sum of electronic and thermal Free Energies -745.518948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5636 -1.9571 -1.1387 3.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9752 -102.0213 -91.0659 -1.2471 10.0636 -4.0394

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