GENERAL INFO

Title: 000106429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -577.379870040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8393 2.0151 -2.4630 9.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3209 -69.6193 -68.6723 0.9947 -7.6901 4.6723

JOB |

Energies

Energy Value Units
SCF Done: -577.379898137 Eh
Zero-point correction 0.304181 Eh
Thermal correction to Energy 0.319975 Eh
Thermal correction to Enthalpy 0.320919 Eh
Thermal correction to Gibbs Free Energy 0.261089 Eh
Sum of electronic and zero-point Energies -577.075717 Eh
Sum of electronic and thermal Energies -577.059923 Eh
Sum of electronic and thermal Enthalpies -577.058979 Eh
Sum of electronic and thermal Free Energies -577.118809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2553 0.6958 3.4465 8.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8506 -64.2144 -75.3849 5.1331 3.0482 -0.2327

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