GENERAL INFO

Title: 000182960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -483.671144722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7641 -0.4484 -0.1216 1.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8003 -68.4719 -67.3218 -2.2811 3.7069 -0.4193

JOB |

Energies

Energy Value Units
SCF Done: -483.671116477 Eh
Zero-point correction 0.269796 Eh
Thermal correction to Energy 0.282419 Eh
Thermal correction to Enthalpy 0.283363 Eh
Thermal correction to Gibbs Free Energy 0.231361 Eh
Sum of electronic and zero-point Energies -483.401321 Eh
Sum of electronic and thermal Energies -483.388698 Eh
Sum of electronic and thermal Enthalpies -483.387754 Eh
Sum of electronic and thermal Free Energies -483.439756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7646 0.4488 0.1117 1.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8143 -68.4970 -67.2100 1.9945 -3.6772 -0.3882

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