GENERAL INFO

Title: 000221838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130453
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: -635.926086200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0548 0.7282 -3.6350 3.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8550 -91.7348 -91.9940 6.1875 1.5982 0.3841

JOB |

Energies

Energy Value Units
SCF Done: -635.926051561 Eh
Zero-point correction 0.291571 Eh
Thermal correction to Energy 0.307780 Eh
Thermal correction to Enthalpy 0.308724 Eh
Thermal correction to Gibbs Free Energy 0.245078 Eh
Sum of electronic and zero-point Energies -635.634481 Eh
Sum of electronic and thermal Energies -635.618272 Eh
Sum of electronic and thermal Enthalpies -635.617328 Eh
Sum of electronic and thermal Free Energies -635.680973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0754 0.1976 -3.7015 3.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1489 -92.2267 -92.4043 5.6761 0.4675 -0.7323

Report data Creative Commons License
This HTML file Creative Commons License