GENERAL INFO

Title: 000088387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -596.837256548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2094 -1.7578 -0.8288 2.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0399 -79.0183 -81.4963 5.0959 7.1702 1.2188

JOB |

Energies

Energy Value Units
SCF Done: -596.837285106 Eh
Zero-point correction 0.274304 Eh
Thermal correction to Energy 0.290649 Eh
Thermal correction to Enthalpy 0.291593 Eh
Thermal correction to Gibbs Free Energy 0.229405 Eh
Sum of electronic and zero-point Energies -596.562981 Eh
Sum of electronic and thermal Energies -596.546636 Eh
Sum of electronic and thermal Enthalpies -596.545692 Eh
Sum of electronic and thermal Free Energies -596.607880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2162 -1.9347 0.1350 2.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2380 -78.6109 -82.1338 -7.6522 4.7745 0.1244

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