GENERAL INFO

Title: 000295411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189891
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: -750.233544690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9577 -1.3836 -0.0281 2.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5483 -101.4662 -103.8703 3.6780 3.5614 7.1223

JOB |

Energies

Energy Value Units
SCF Done: -750.233538043 Eh
Zero-point correction 0.322336 Eh
Thermal correction to Energy 0.340964 Eh
Thermal correction to Enthalpy 0.341908 Eh
Thermal correction to Gibbs Free Energy 0.272965 Eh
Sum of electronic and zero-point Energies -749.911202 Eh
Sum of electronic and thermal Energies -749.892574 Eh
Sum of electronic and thermal Enthalpies -749.891630 Eh
Sum of electronic and thermal Free Energies -749.960573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9522 1.3913 -0.0307 2.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5994 -101.0330 -104.4195 -3.8795 -3.4425 7.0078

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