GENERAL INFO

Title: 000058985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 2
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: -637.276544866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6584 3.3846 -0.8365 3.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1564 -92.5735 -87.2391 -9.3113 4.4604 -4.4742

JOB |

Energies

Energy Value Units
SCF Done: -637.276526656 Eh
Zero-point correction 0.325154 Eh
Thermal correction to Energy 0.344046 Eh
Thermal correction to Enthalpy 0.344991 Eh
Thermal correction to Gibbs Free Energy 0.275216 Eh
Sum of electronic and zero-point Energies -636.951373 Eh
Sum of electronic and thermal Energies -636.932480 Eh
Sum of electronic and thermal Enthalpies -636.931536 Eh
Sum of electronic and thermal Free Energies -637.001310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7052 3.4109 0.6037 3.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6319 -92.4221 -87.9283 9.5603 3.7914 4.5492

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