GENERAL INFO

Title: 000226230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.926942882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5373 0.3729 3.2136 4.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4478 -89.5709 -88.8188 -9.3688 -7.8133 4.2716

JOB |

Energies

Energy Value Units
SCF Done: -635.926886900 Eh
Zero-point correction 0.292354 Eh
Thermal correction to Energy 0.308458 Eh
Thermal correction to Enthalpy 0.309402 Eh
Thermal correction to Gibbs Free Energy 0.245620 Eh
Sum of electronic and zero-point Energies -635.634533 Eh
Sum of electronic and thermal Energies -635.618429 Eh
Sum of electronic and thermal Enthalpies -635.617485 Eh
Sum of electronic and thermal Free Energies -635.681266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5098 -0.6513 -3.1909 4.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7847 -88.5815 -89.4715 9.9847 6.4482 4.5131

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