GENERAL INFO

Title: 000228374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142390
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: -750.282036662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5367 -0.4854 2.2944 2.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7945 -94.9749 -106.0537 -2.0160 1.9945 2.1233

JOB |

Energies

Energy Value Units
SCF Done: -750.282052071 Eh
Zero-point correction 0.322378 Eh
Thermal correction to Energy 0.341244 Eh
Thermal correction to Enthalpy 0.342189 Eh
Thermal correction to Gibbs Free Energy 0.272292 Eh
Sum of electronic and zero-point Energies -749.959675 Eh
Sum of electronic and thermal Energies -749.940808 Eh
Sum of electronic and thermal Enthalpies -749.939864 Eh
Sum of electronic and thermal Free Energies -750.009760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6024 -0.1550 -2.3242 2.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1066 -94.1217 -105.5004 -2.3853 0.6849 2.7727

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