GENERAL INFO

Title: 000245367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO3
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: -748.170378702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5261 -1.5459 0.0834 1.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4809 -107.2782 -94.4267 -14.8037 1.3012 -0.8231

JOB |

Energies

Energy Value Units
SCF Done: -748.170382645 Eh
Zero-point correction 0.292246 Eh
Thermal correction to Energy 0.310461 Eh
Thermal correction to Enthalpy 0.311405 Eh
Thermal correction to Gibbs Free Energy 0.245390 Eh
Sum of electronic and zero-point Energies -747.878136 Eh
Sum of electronic and thermal Energies -747.859922 Eh
Sum of electronic and thermal Enthalpies -747.858977 Eh
Sum of electronic and thermal Free Energies -747.924993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5491 1.5340 -0.1381 1.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0475 -107.7409 -94.3863 14.3915 -1.8275 -0.3293

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