GENERAL INFO

Title: 000059521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -599.377987491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0142 1.3435 0.7563 13.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5283 -71.8831 -76.3595 3.1492 -2.2636 -2.0720

JOB |

Energies

Energy Value Units
SCF Done: -599.377980447 Eh
Zero-point correction 0.321485 Eh
Thermal correction to Energy 0.337824 Eh
Thermal correction to Enthalpy 0.338768 Eh
Thermal correction to Gibbs Free Energy 0.275390 Eh
Sum of electronic and zero-point Energies -599.056495 Eh
Sum of electronic and thermal Energies -599.040157 Eh
Sum of electronic and thermal Enthalpies -599.039213 Eh
Sum of electronic and thermal Free Energies -599.102591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1233 -0.8333 0.7946 12.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2532 -71.8537 -76.5446 1.3299 2.4420 1.7208

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