GENERAL INFO

Title: 000144242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 O 1
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: -521.688555702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4177 0.1115 -0.5351 0.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3851 -73.3306 -76.7103 -0.6919 -3.2035 3.2418

JOB |

Energies

Energy Value Units
SCF Done: -521.688530557 Eh
Zero-point correction 0.276186 Eh
Thermal correction to Energy 0.288636 Eh
Thermal correction to Enthalpy 0.289581 Eh
Thermal correction to Gibbs Free Energy 0.238371 Eh
Sum of electronic and zero-point Energies -521.412345 Eh
Sum of electronic and thermal Energies -521.399894 Eh
Sum of electronic and thermal Enthalpies -521.398950 Eh
Sum of electronic and thermal Free Energies -521.450159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4072 0.1420 -0.5363 0.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2335 -73.2702 -76.9139 -0.3513 -3.4788 2.7587

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