GENERAL INFO

Title: 000222432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129911
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: -750.314981200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0943 -2.2369 3.9107 6.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2129 -104.1383 -102.8063 3.3248 2.9839 5.5868

JOB |

Energies

Energy Value Units
SCF Done: -750.314978576 Eh
Zero-point correction 0.323433 Eh
Thermal correction to Energy 0.341491 Eh
Thermal correction to Enthalpy 0.342435 Eh
Thermal correction to Gibbs Free Energy 0.276477 Eh
Sum of electronic and zero-point Energies -749.991546 Eh
Sum of electronic and thermal Energies -749.973488 Eh
Sum of electronic and thermal Enthalpies -749.972544 Eh
Sum of electronic and thermal Free Energies -750.038502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5852 4.0452 2.7999 6.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7236 -108.0747 -97.5817 1.0182 -3.8928 -2.3196

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