GENERAL INFO

Title: 000102358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -597.256818997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8884 2.2524 -0.5023 3.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6303 -69.2634 -74.9924 -0.8641 -0.6718 1.9354

JOB |

Energies

Energy Value Units
SCF Done: -597.256773390 Eh
Zero-point correction 0.294257 Eh
Thermal correction to Energy 0.308629 Eh
Thermal correction to Enthalpy 0.309573 Eh
Thermal correction to Gibbs Free Energy 0.252722 Eh
Sum of electronic and zero-point Energies -596.962517 Eh
Sum of electronic and thermal Energies -596.948145 Eh
Sum of electronic and thermal Enthalpies -596.947201 Eh
Sum of electronic and thermal Free Energies -597.004051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9460 -2.1386 -0.0723 3.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5551 -73.5341 -70.8831 -1.2705 0.8758 -2.6494

Report data Creative Commons License
This HTML file Creative Commons License