GENERAL INFO

Title: 000239817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO2
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: -598.066705906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5739 -1.1637 1.6056 2.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2907 -85.8452 -82.4643 2.6918 -3.9366 3.4892

JOB |

Energies

Energy Value Units
SCF Done: -598.066659057 Eh
Zero-point correction 0.297965 Eh
Thermal correction to Energy 0.314783 Eh
Thermal correction to Enthalpy 0.315728 Eh
Thermal correction to Gibbs Free Energy 0.251372 Eh
Sum of electronic and zero-point Energies -597.768694 Eh
Sum of electronic and thermal Energies -597.751876 Eh
Sum of electronic and thermal Enthalpies -597.750931 Eh
Sum of electronic and thermal Free Energies -597.815287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9455 -1.0668 -1.4928 2.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1436 -83.0886 -82.2234 -5.2855 -4.0148 -1.7230

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