GENERAL INFO

Title: 000090766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60483
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: -558.566613883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4018 2.5022 0.8282 2.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6080 -74.2374 -81.3789 -2.3845 -2.3860 1.4736

JOB |

Energies

Energy Value Units
SCF Done: -558.566591684 Eh
Zero-point correction 0.257228 Eh
Thermal correction to Energy 0.271389 Eh
Thermal correction to Enthalpy 0.272334 Eh
Thermal correction to Gibbs Free Energy 0.215583 Eh
Sum of electronic and zero-point Energies -558.309363 Eh
Sum of electronic and thermal Energies -558.295202 Eh
Sum of electronic and thermal Enthalpies -558.294258 Eh
Sum of electronic and thermal Free Energies -558.351008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3991 -2.6316 0.1585 2.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5738 -74.1404 -81.6144 -3.1555 1.7832 0.5697

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