GENERAL INFO

Title: 000203395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 2
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: -675.319227801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6780 1.3267 1.0036 2.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1420 -87.5713 -95.0645 -5.6739 -0.7478 -0.8956

JOB |

Energies

Energy Value Units
SCF Done: -675.319215255 Eh
Zero-point correction 0.333800 Eh
Thermal correction to Energy 0.350559 Eh
Thermal correction to Enthalpy 0.351504 Eh
Thermal correction to Gibbs Free Energy 0.291483 Eh
Sum of electronic and zero-point Energies -674.985415 Eh
Sum of electronic and thermal Energies -674.968656 Eh
Sum of electronic and thermal Enthalpies -674.967712 Eh
Sum of electronic and thermal Free Energies -675.027733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7058 -1.2882 1.0069 2.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0005 -87.6823 -95.2110 -5.8330 0.8696 0.9006

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