GENERAL INFO

Title: 000180676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -559.703587131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3243 1.4045 0.9708 2.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1434 -80.0442 -79.2065 -2.3757 -4.2449 -1.5165

JOB |

Energies

Energy Value Units
SCF Done: -559.703551343 Eh
Zero-point correction 0.278302 Eh
Thermal correction to Energy 0.293233 Eh
Thermal correction to Enthalpy 0.294178 Eh
Thermal correction to Gibbs Free Energy 0.234008 Eh
Sum of electronic and zero-point Energies -559.425249 Eh
Sum of electronic and thermal Energies -559.410318 Eh
Sum of electronic and thermal Enthalpies -559.409374 Eh
Sum of electronic and thermal Free Energies -559.469543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2820 -1.7184 0.2688 2.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5994 -81.2902 -78.2745 4.5759 1.1176 -0.3822

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