GENERAL INFO

Title: 000278368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO2
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: -713.416298891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1468 2.4238 -4.7150 5.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6678 -95.5369 -111.3144 0.3365 3.3232 6.3138

JOB |

Energies

Energy Value Units
SCF Done: -713.416321224 Eh
Zero-point correction 0.335858 Eh
Thermal correction to Energy 0.356170 Eh
Thermal correction to Enthalpy 0.357115 Eh
Thermal correction to Gibbs Free Energy 0.287354 Eh
Sum of electronic and zero-point Energies -713.080463 Eh
Sum of electronic and thermal Energies -713.060151 Eh
Sum of electronic and thermal Enthalpies -713.059207 Eh
Sum of electronic and thermal Free Energies -713.128968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4216 -1.6029 -5.3033 5.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7155 -93.4601 -115.1652 1.2744 -1.1759 -3.0787

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