GENERAL INFO

Title: 000224411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO2
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: -714.639712732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2634 0.5652 -1.2194 1.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3506 -94.8709 -103.4507 -4.6043 5.7833 -3.0285

JOB |

Energies

Energy Value Units
SCF Done: -714.639653759 Eh
Zero-point correction 0.363757 Eh
Thermal correction to Energy 0.381433 Eh
Thermal correction to Enthalpy 0.382378 Eh
Thermal correction to Gibbs Free Energy 0.316413 Eh
Sum of electronic and zero-point Energies -714.275897 Eh
Sum of electronic and thermal Energies -714.258220 Eh
Sum of electronic and thermal Enthalpies -714.257276 Eh
Sum of electronic and thermal Free Energies -714.323241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3020 -1.0507 -0.7777 1.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5620 -93.8840 -103.9052 -6.5014 -2.8958 -1.4557

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