GENERAL INFO

Title: 000093960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -636.133517508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4133 -1.1163 1.8719 2.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2770 -86.2032 -92.8536 -2.8870 3.1788 3.2491

JOB |

Energies

Energy Value Units
SCF Done: -636.133483212 Eh
Zero-point correction 0.304851 Eh
Thermal correction to Energy 0.321424 Eh
Thermal correction to Enthalpy 0.322368 Eh
Thermal correction to Gibbs Free Energy 0.260915 Eh
Sum of electronic and zero-point Energies -635.828632 Eh
Sum of electronic and thermal Energies -635.812059 Eh
Sum of electronic and thermal Enthalpies -635.811115 Eh
Sum of electronic and thermal Free Energies -635.872568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3994 1.0578 1.9085 2.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2722 -86.0465 -93.1082 -2.9052 -3.0982 -3.1335

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