GENERAL INFO

Title: 000140095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -713.327822458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3907 -0.2676 -0.9076 2.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3996 -94.0798 -97.1980 -0.5915 5.8358 1.8249

JOB |

Energies

Energy Value Units
SCF Done: -713.327763060 Eh
Zero-point correction 0.337730 Eh
Thermal correction to Energy 0.355812 Eh
Thermal correction to Enthalpy 0.356757 Eh
Thermal correction to Gibbs Free Energy 0.289390 Eh
Sum of electronic and zero-point Energies -712.990033 Eh
Sum of electronic and thermal Energies -712.971951 Eh
Sum of electronic and thermal Enthalpies -712.971006 Eh
Sum of electronic and thermal Free Energies -713.038373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3940 -0.5945 0.7259 2.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5406 -93.1021 -98.1707 -1.6559 5.6601 -0.0400

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