GENERAL INFO

Title: 000016674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12250
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: -637.344944179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9005 -2.0894 1.2360 2.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7188 -87.7551 -89.7120 -6.9004 0.0287 3.5257

JOB |

Energies

Energy Value Units
SCF Done: -637.344942917 Eh
Zero-point correction 0.327959 Eh
Thermal correction to Energy 0.346286 Eh
Thermal correction to Enthalpy 0.347230 Eh
Thermal correction to Gibbs Free Energy 0.279083 Eh
Sum of electronic and zero-point Energies -637.016984 Eh
Sum of electronic and thermal Energies -636.998657 Eh
Sum of electronic and thermal Enthalpies -636.997713 Eh
Sum of electronic and thermal Free Energies -637.065860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8934 2.0877 1.2441 2.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7385 -87.8731 -89.7745 -6.9372 -0.0399 -3.6361

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