GENERAL INFO

Title: 000044792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -524.107781235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0861 -1.1208 -0.9956 1.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3054 -82.8372 -72.9279 8.3062 -3.3186 2.8333

JOB |

Energies

Energy Value Units
SCF Done: -524.107695758 Eh
Zero-point correction 0.316039 Eh
Thermal correction to Energy 0.332412 Eh
Thermal correction to Enthalpy 0.333356 Eh
Thermal correction to Gibbs Free Energy 0.272734 Eh
Sum of electronic and zero-point Energies -523.791657 Eh
Sum of electronic and thermal Energies -523.775284 Eh
Sum of electronic and thermal Enthalpies -523.774339 Eh
Sum of electronic and thermal Free Energies -523.834962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1089 0.9558 -1.1526 1.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1354 -83.6511 -72.2619 8.6772 1.9364 -1.1749

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