GENERAL INFO

Title: 000258063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO2
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: -750.325119632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3673 2.2375 -0.0028 2.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1555 -101.5305 -106.1940 -5.2041 -0.0198 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -750.325119701 Eh
Zero-point correction 0.324428 Eh
Thermal correction to Energy 0.342978 Eh
Thermal correction to Enthalpy 0.343922 Eh
Thermal correction to Gibbs Free Energy 0.274522 Eh
Sum of electronic and zero-point Energies -750.000691 Eh
Sum of electronic and thermal Energies -749.982142 Eh
Sum of electronic and thermal Enthalpies -749.981198 Eh
Sum of electronic and thermal Free Energies -750.050598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3735 2.2337 0.0003 2.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1011 -101.4332 -106.1940 5.9544 -0.0076 0.0065

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