GENERAL INFO

Title: 000193634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 1 O 2
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: -711.419801340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3119 1.3385 -3.2582 12.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0162 -86.7032 -82.1192 -1.1037 -12.4758 3.3261

JOB |

Energies

Energy Value Units
SCF Done: -711.419752313 Eh
Zero-point correction 0.309674 Eh
Thermal correction to Energy 0.326537 Eh
Thermal correction to Enthalpy 0.327481 Eh
Thermal correction to Gibbs Free Energy 0.265035 Eh
Sum of electronic and zero-point Energies -711.110078 Eh
Sum of electronic and thermal Energies -711.093216 Eh
Sum of electronic and thermal Enthalpies -711.092271 Eh
Sum of electronic and thermal Free Energies -711.154717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7516 -1.0456 1.8553 10.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7458 -83.2216 -88.0030 1.1177 -1.3102 2.4770

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