GENERAL INFO

Title: 000170785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -538.118985935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0659 -2.4178 -1.4847 2.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1277 -53.1657 -71.8498 -1.6891 0.1332 2.3447

JOB |

Energies

Energy Value Units
SCF Done: -538.118997370 Eh
Zero-point correction 0.273296 Eh
Thermal correction to Energy 0.289272 Eh
Thermal correction to Enthalpy 0.290217 Eh
Thermal correction to Gibbs Free Energy 0.229530 Eh
Sum of electronic and zero-point Energies -537.845702 Eh
Sum of electronic and thermal Energies -537.829725 Eh
Sum of electronic and thermal Enthalpies -537.828781 Eh
Sum of electronic and thermal Free Energies -537.889468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -2.7604 -1.2939 3.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0286 -52.7612 -72.0961 -0.0104 -0.0065 0.3860

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