GENERAL INFO

Title: 000220104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO2
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: -752.731213527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8939 0.0157 -0.9127 1.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8917 -122.6000 -102.6579 0.0374 -7.2565 -0.4644

JOB |

Energies

Energy Value Units
SCF Done: -752.731212896 Eh
Zero-point correction 0.368612 Eh
Thermal correction to Energy 0.388672 Eh
Thermal correction to Enthalpy 0.389616 Eh
Thermal correction to Gibbs Free Energy 0.316238 Eh
Sum of electronic and zero-point Energies -752.362601 Eh
Sum of electronic and thermal Energies -752.342541 Eh
Sum of electronic and thermal Enthalpies -752.341597 Eh
Sum of electronic and thermal Free Energies -752.414974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8920 0.0104 -0.9146 1.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5341 -122.6102 -102.6204 -0.1619 7.4806 -0.1119

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