GENERAL INFO

Title: 000085932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.798796986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0865 0.9154 0.6007 5.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5844 -69.6233 -71.7762 -2.4481 -2.7080 4.1792

JOB |

Energies

Energy Value Units
SCF Done: -537.798780165 Eh
Zero-point correction 0.264066 Eh
Thermal correction to Energy 0.277524 Eh
Thermal correction to Enthalpy 0.278468 Eh
Thermal correction to Gibbs Free Energy 0.225570 Eh
Sum of electronic and zero-point Energies -537.534714 Eh
Sum of electronic and thermal Energies -537.521256 Eh
Sum of electronic and thermal Enthalpies -537.520312 Eh
Sum of electronic and thermal Free Energies -537.573210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6856 4.4243 0.5355 5.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9178 -84.7583 -71.7490 -10.7766 -4.8553 0.7990

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