GENERAL INFO

Title: 000116376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 1 O 3
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: -710.125695506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -2.3204 -0.5073 2.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5358 -97.1472 -100.1202 -0.0300 -0.0352 -11.8336

JOB |

Energies

Energy Value Units
SCF Done: -710.125680908 Eh
Zero-point correction 0.287976 Eh
Thermal correction to Energy 0.305050 Eh
Thermal correction to Enthalpy 0.305995 Eh
Thermal correction to Gibbs Free Energy 0.242241 Eh
Sum of electronic and zero-point Energies -709.837705 Eh
Sum of electronic and thermal Energies -709.820630 Eh
Sum of electronic and thermal Enthalpies -709.819686 Eh
Sum of electronic and thermal Free Energies -709.883440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.3066 0.5672 2.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5355 -96.4915 -100.6867 -0.0046 0.0044 11.6484

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