GENERAL INFO

Title: 000064782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38884
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: -558.569124272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5263 -2.5029 -0.5567 3.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1545 -84.5299 -76.4683 0.7801 -2.3459 2.5206

JOB |

Energies

Energy Value Units
SCF Done: -558.569142609 Eh
Zero-point correction 0.257770 Eh
Thermal correction to Energy 0.271160 Eh
Thermal correction to Enthalpy 0.272104 Eh
Thermal correction to Gibbs Free Energy 0.217871 Eh
Sum of electronic and zero-point Energies -558.311373 Eh
Sum of electronic and thermal Energies -558.297983 Eh
Sum of electronic and thermal Enthalpies -558.297038 Eh
Sum of electronic and thermal Free Energies -558.351271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4362 1.7905 1.9521 3.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7222 -76.4987 -84.7862 -1.3978 1.3953 -2.4837

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