GENERAL INFO

Title: 000206761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO2
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: -751.451213582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2784 0.2826 -1.4833 4.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0161 -104.1934 -104.4184 2.2877 -4.8945 -1.9769

JOB |

Energies

Energy Value Units
SCF Done: -751.451303349 Eh
Zero-point correction 0.348634 Eh
Thermal correction to Energy 0.365820 Eh
Thermal correction to Enthalpy 0.366764 Eh
Thermal correction to Gibbs Free Energy 0.302848 Eh
Sum of electronic and zero-point Energies -751.102669 Eh
Sum of electronic and thermal Energies -751.085484 Eh
Sum of electronic and thermal Enthalpies -751.084539 Eh
Sum of electronic and thermal Free Energies -751.148456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2635 -0.8634 1.2885 4.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9073 -106.3330 -102.3762 2.1196 -5.0738 0.7039

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