GENERAL INFO

Title: 000202710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121146
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: -636.119847212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4796 1.3590 -2.5431 2.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2251 -90.7269 -87.0154 5.7065 -3.7477 3.7652

JOB |

Energies

Energy Value Units
SCF Done: -636.119788538 Eh
Zero-point correction 0.307216 Eh
Thermal correction to Energy 0.323072 Eh
Thermal correction to Enthalpy 0.324017 Eh
Thermal correction to Gibbs Free Energy 0.264169 Eh
Sum of electronic and zero-point Energies -635.812573 Eh
Sum of electronic and thermal Energies -635.796716 Eh
Sum of electronic and thermal Enthalpies -635.795772 Eh
Sum of electronic and thermal Free Energies -635.855620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6072 1.3760 2.5066 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1685 -90.3281 -87.7047 -5.2954 -4.1918 -4.1675

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