GENERAL INFO

Title: 000211477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126216
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: -635.891938821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2310 -1.1376 -1.1853 1.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7073 -86.7211 -95.1142 -5.4871 5.6093 2.1672

JOB |

Energies

Energy Value Units
SCF Done: -635.891958849 Eh
Zero-point correction 0.292467 Eh
Thermal correction to Energy 0.307660 Eh
Thermal correction to Enthalpy 0.308605 Eh
Thermal correction to Gibbs Free Energy 0.251612 Eh
Sum of electronic and zero-point Energies -635.599492 Eh
Sum of electronic and thermal Energies -635.584298 Eh
Sum of electronic and thermal Enthalpies -635.583354 Eh
Sum of electronic and thermal Free Energies -635.640347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2109 -1.1417 1.1851 1.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7703 -86.5263 -95.2186 5.6692 5.4915 -2.1199

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