GENERAL INFO

Title: 000103412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 1
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: -558.582538772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3172 -1.4450 0.2526 1.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0612 -67.6704 -83.9175 5.9683 1.4788 0.3125

JOB |

Energies

Energy Value Units
SCF Done: -558.582533429 Eh
Zero-point correction 0.257854 Eh
Thermal correction to Energy 0.272138 Eh
Thermal correction to Enthalpy 0.273082 Eh
Thermal correction to Gibbs Free Energy 0.214623 Eh
Sum of electronic and zero-point Energies -558.324680 Eh
Sum of electronic and thermal Energies -558.310395 Eh
Sum of electronic and thermal Enthalpies -558.309451 Eh
Sum of electronic and thermal Free Energies -558.367910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1704 1.5697 -0.2290 1.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2750 -69.1761 -83.9474 -6.9707 -1.1826 -0.3091

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