GENERAL INFO

Title: 000037053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23403
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: -558.594834829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9943 3.0074 1.8129 4.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3535 -84.0769 -78.8211 -2.3572 -2.0303 -6.5451

JOB |

Energies

Energy Value Units
SCF Done: -558.594827783 Eh
Zero-point correction 0.257839 Eh
Thermal correction to Energy 0.271966 Eh
Thermal correction to Enthalpy 0.272910 Eh
Thermal correction to Gibbs Free Energy 0.215470 Eh
Sum of electronic and zero-point Energies -558.336989 Eh
Sum of electronic and thermal Energies -558.322861 Eh
Sum of electronic and thermal Enthalpies -558.321917 Eh
Sum of electronic and thermal Free Energies -558.379358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0907 2.5517 2.3302 4.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7929 -82.1884 -81.0011 -0.5787 -2.1816 -7.2720

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