GENERAL INFO

Title: 000194574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115388
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: -710.087982400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0813 -1.3313 -3.8952 4.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1706 -93.4512 -92.9865 2.4843 -4.8961 -4.8881

JOB |

Energies

Energy Value Units
SCF Done: -710.087983495 Eh
Zero-point correction 0.287970 Eh
Thermal correction to Energy 0.304629 Eh
Thermal correction to Enthalpy 0.305573 Eh
Thermal correction to Gibbs Free Energy 0.240548 Eh
Sum of electronic and zero-point Energies -709.800014 Eh
Sum of electronic and thermal Energies -709.783354 Eh
Sum of electronic and thermal Enthalpies -709.782410 Eh
Sum of electronic and thermal Free Energies -709.847435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 0.7988 4.0389 4.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8262 -92.3288 -94.9306 -3.1825 4.4670 -4.7397

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