GENERAL INFO

Title: 000258754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2
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: -788.351244489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7765 -1.2688 -0.4490 1.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0834 -107.9432 -110.4881 -7.1091 -3.6535 -1.9208

JOB |

Energies

Energy Value Units
SCF Done: -788.351145594 Eh
Zero-point correction 0.331312 Eh
Thermal correction to Energy 0.348971 Eh
Thermal correction to Enthalpy 0.349916 Eh
Thermal correction to Gibbs Free Energy 0.284037 Eh
Sum of electronic and zero-point Energies -788.019833 Eh
Sum of electronic and thermal Energies -788.002174 Eh
Sum of electronic and thermal Enthalpies -788.001230 Eh
Sum of electronic and thermal Free Energies -788.067109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7330 -1.2390 -0.5853 1.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9847 -108.0831 -110.8322 -6.1154 -4.8402 -1.7409

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