GENERAL INFO

Title: 000058598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35275
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: -654.327463330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0497 -2.3348 -2.1361 3.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1851 -92.8044 -94.7223 -2.8254 0.4455 0.2469

JOB |

Energies

Energy Value Units
SCF Done: -654.327507007 Eh
Zero-point correction 0.327537 Eh
Thermal correction to Energy 0.343448 Eh
Thermal correction to Enthalpy 0.344392 Eh
Thermal correction to Gibbs Free Energy 0.281528 Eh
Sum of electronic and zero-point Energies -653.999970 Eh
Sum of electronic and thermal Energies -653.984059 Eh
Sum of electronic and thermal Enthalpies -653.983115 Eh
Sum of electronic and thermal Free Energies -654.045979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0260 -2.8465 -1.4169 3.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6459 -94.2321 -93.6674 0.2974 2.7499 0.4937

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