GENERAL INFO

Title: 000201027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -655.519735315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0779 1.3435 3.3005 3.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7598 -97.8261 -95.2294 8.2080 -2.9911 -2.6825

JOB |

Energies

Energy Value Units
SCF Done: -655.519750854 Eh
Zero-point correction 0.348261 Eh
Thermal correction to Energy 0.365857 Eh
Thermal correction to Enthalpy 0.366801 Eh
Thermal correction to Gibbs Free Energy 0.300848 Eh
Sum of electronic and zero-point Energies -655.171490 Eh
Sum of electronic and thermal Energies -655.153894 Eh
Sum of electronic and thermal Enthalpies -655.152949 Eh
Sum of electronic and thermal Free Energies -655.218903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1562 1.2416 3.3140 3.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4561 -96.1514 -95.2696 8.4332 -2.9202 -3.1992

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