GENERAL INFO

Title: 000299429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O2
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: -729.518343569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 5.5446 -0.0024 5.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0592 -92.7609 -97.2311 -0.0080 -19.3194 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -729.518321296 Eh
Zero-point correction 0.329669 Eh
Thermal correction to Energy 0.346428 Eh
Thermal correction to Enthalpy 0.347372 Eh
Thermal correction to Gibbs Free Energy 0.282001 Eh
Sum of electronic and zero-point Energies -729.188652 Eh
Sum of electronic and thermal Energies -729.171894 Eh
Sum of electronic and thermal Enthalpies -729.170950 Eh
Sum of electronic and thermal Free Energies -729.236321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -5.5446 -0.0004 5.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7536 -93.0174 -97.5367 -0.0016 19.5044 -0.0004

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