GENERAL INFO

Title: 000064523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 2
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: -750.330837265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8267 3.4322 3.2956 4.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7199 -107.7056 -105.9008 -8.9313 0.8215 2.2442

JOB |

Energies

Energy Value Units
SCF Done: -750.330749015 Eh
Zero-point correction 0.331335 Eh
Thermal correction to Energy 0.345469 Eh
Thermal correction to Enthalpy 0.346414 Eh
Thermal correction to Gibbs Free Energy 0.290867 Eh
Sum of electronic and zero-point Energies -749.999414 Eh
Sum of electronic and thermal Energies -749.985280 Eh
Sum of electronic and thermal Enthalpies -749.984335 Eh
Sum of electronic and thermal Free Energies -750.039882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8454 2.5541 4.0112 4.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7636 -107.5501 -105.4162 -9.7789 -0.8326 1.2241

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