GENERAL INFO

Title: 000276580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3
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: -786.178784107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9679 3.2552 -0.5155 5.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5830 -97.6991 -106.8402 14.7827 -7.9526 -2.1194

JOB |

Energies

Energy Value Units
SCF Done: -786.178767194 Eh
Zero-point correction 0.300678 Eh
Thermal correction to Energy 0.317844 Eh
Thermal correction to Enthalpy 0.318788 Eh
Thermal correction to Gibbs Free Energy 0.254372 Eh
Sum of electronic and zero-point Energies -785.878089 Eh
Sum of electronic and thermal Energies -785.860924 Eh
Sum of electronic and thermal Enthalpies -785.859979 Eh
Sum of electronic and thermal Free Energies -785.924395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9631 3.2775 0.4110 5.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6277 -97.7273 -106.8554 -15.4091 -7.3719 2.0543

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