GENERAL INFO

Title: 000207115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 1
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: -635.874340503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9416 -1.2725 0.6381 1.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2216 -85.1574 -93.3775 -4.8325 1.7608 -0.3708

JOB |

Energies

Energy Value Units
SCF Done: -635.874374253 Eh
Zero-point correction 0.294150 Eh
Thermal correction to Energy 0.308394 Eh
Thermal correction to Enthalpy 0.309338 Eh
Thermal correction to Gibbs Free Energy 0.252616 Eh
Sum of electronic and zero-point Energies -635.580224 Eh
Sum of electronic and thermal Energies -635.565980 Eh
Sum of electronic and thermal Enthalpies -635.565036 Eh
Sum of electronic and thermal Free Energies -635.621758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0600 -1.1475 0.6876 1.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1485 -86.4386 -93.1246 -3.7439 2.5775 -0.3705

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