GENERAL INFO

Title: 000287764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.672070438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8131 0.7996 -0.3673 1.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7364 -82.1057 -91.1187 -0.4204 -1.2947 -0.2763

JOB |

Energies

Energy Value Units
SCF Done: -634.672069577 Eh
Zero-point correction 0.269503 Eh
Thermal correction to Energy 0.284160 Eh
Thermal correction to Enthalpy 0.285105 Eh
Thermal correction to Gibbs Free Energy 0.228597 Eh
Sum of electronic and zero-point Energies -634.402567 Eh
Sum of electronic and thermal Energies -634.387909 Eh
Sum of electronic and thermal Enthalpies -634.386965 Eh
Sum of electronic and thermal Free Energies -634.443472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8080 -0.8040 0.3687 1.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7074 -82.0916 -91.1161 0.3818 1.3681 -0.2006

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