GENERAL INFO

Title: 000173274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107669
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: -521.716568355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1837 -1.5591 -0.3549 1.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0397 -73.6784 -76.1190 0.2989 2.0553 -3.1931

JOB |

Energies

Energy Value Units
SCF Done: -521.716573808 Eh
Zero-point correction 0.276464 Eh
Thermal correction to Energy 0.288707 Eh
Thermal correction to Enthalpy 0.289651 Eh
Thermal correction to Gibbs Free Energy 0.239942 Eh
Sum of electronic and zero-point Energies -521.440110 Eh
Sum of electronic and thermal Energies -521.427867 Eh
Sum of electronic and thermal Enthalpies -521.426923 Eh
Sum of electronic and thermal Free Energies -521.476632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1647 1.5569 0.3731 1.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0337 -73.5857 -76.1696 -0.2214 -2.0164 -3.1461

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