GENERAL INFO

Title: 000003446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 2
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: -557.642593461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2493 1.4356 -1.4871 2.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7463 -75.6368 -74.8654 6.2865 -1.0637 6.5951

JOB |

Energies

Energy Value Units
SCF Done: -557.642563268 Eh
Zero-point correction 0.252956 Eh
Thermal correction to Energy 0.265679 Eh
Thermal correction to Enthalpy 0.266623 Eh
Thermal correction to Gibbs Free Energy 0.214287 Eh
Sum of electronic and zero-point Energies -557.389607 Eh
Sum of electronic and thermal Energies -557.376884 Eh
Sum of electronic and thermal Enthalpies -557.375940 Eh
Sum of electronic and thermal Free Energies -557.428276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2557 -1.4461 1.4715 2.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0210 -75.6723 -74.6066 -6.2271 1.0712 6.6820

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