GENERAL INFO

Title: 000239824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO
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: -558.559130010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3271 0.9573 0.2167 1.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1007 -76.6898 -83.8245 -4.3048 2.3276 6.3849

JOB |

Energies

Energy Value Units
SCF Done: -558.559123981 Eh
Zero-point correction 0.257629 Eh
Thermal correction to Energy 0.271506 Eh
Thermal correction to Enthalpy 0.272450 Eh
Thermal correction to Gibbs Free Energy 0.216352 Eh
Sum of electronic and zero-point Energies -558.301495 Eh
Sum of electronic and thermal Energies -558.287618 Eh
Sum of electronic and thermal Enthalpies -558.286674 Eh
Sum of electronic and thermal Free Energies -558.342772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0785 -1.2141 0.2960 1.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2249 -78.3913 -83.6181 -3.8099 -1.5533 -6.4390

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