GENERAL INFO

Title: 000215824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO2
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: -752.681709443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0579 3.3242 -3.8128 5.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9971 -106.6613 -106.5302 3.9799 -12.3666 -1.4782

JOB |

Energies

Energy Value Units
SCF Done: -752.681667555 Eh
Zero-point correction 0.370584 Eh
Thermal correction to Energy 0.388939 Eh
Thermal correction to Enthalpy 0.389883 Eh
Thermal correction to Gibbs Free Energy 0.323206 Eh
Sum of electronic and zero-point Energies -752.311084 Eh
Sum of electronic and thermal Energies -752.292728 Eh
Sum of electronic and thermal Enthalpies -752.291784 Eh
Sum of electronic and thermal Free Energies -752.358461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 3.4222 3.7182 5.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3252 -107.4186 -106.8201 -3.5164 -12.0639 0.2214

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