GENERAL INFO

Title: 000241745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O
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: -578.148071707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6166 1.8240 -1.8041 2.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6281 -86.0686 -82.7206 -6.1512 2.1617 4.3529

JOB |

Energies

Energy Value Units
SCF Done: -578.148132880 Eh
Zero-point correction 0.310969 Eh
Thermal correction to Energy 0.327646 Eh
Thermal correction to Enthalpy 0.328591 Eh
Thermal correction to Gibbs Free Energy 0.265040 Eh
Sum of electronic and zero-point Energies -577.837164 Eh
Sum of electronic and thermal Energies -577.820486 Eh
Sum of electronic and thermal Enthalpies -577.819542 Eh
Sum of electronic and thermal Free Energies -577.883093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6432 -0.9850 -2.3619 2.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5397 -80.1767 -89.0002 -0.4011 6.1366 -1.9485

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