GENERAL INFO

Title: 000013697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -654.272335214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2134 4.4001 0.9007 4.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7327 -103.7812 -90.9183 -2.8355 -0.7786 -2.0557

JOB |

Energies

Energy Value Units
SCF Done: -654.272467025 Eh
Zero-point correction 0.328391 Eh
Thermal correction to Energy 0.343052 Eh
Thermal correction to Enthalpy 0.343996 Eh
Thermal correction to Gibbs Free Energy 0.286950 Eh
Sum of electronic and zero-point Energies -653.944076 Eh
Sum of electronic and thermal Energies -653.929415 Eh
Sum of electronic and thermal Enthalpies -653.928471 Eh
Sum of electronic and thermal Free Energies -653.985517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1821 -4.0021 2.0560 4.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6552 -101.7871 -93.1389 -2.4336 1.4011 5.2921

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