GENERAL INFO

Title: 000017962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -786.509355191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9004 3.1658 -3.1134 16.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3239 -82.2070 -91.9309 -5.1508 1.4622 -8.0507

JOB |

Energies

Energy Value Units
SCF Done: -786.509366356 Eh
Zero-point correction 0.314940 Eh
Thermal correction to Energy 0.332245 Eh
Thermal correction to Enthalpy 0.333190 Eh
Thermal correction to Gibbs Free Energy 0.268139 Eh
Sum of electronic and zero-point Energies -786.194426 Eh
Sum of electronic and thermal Energies -786.177121 Eh
Sum of electronic and thermal Enthalpies -786.176177 Eh
Sum of electronic and thermal Free Energies -786.241227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1048 3.2193 1.4763 15.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6722 -78.1763 -96.2450 -0.4613 2.5375 -2.2728

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