GENERAL INFO

Title: 000026762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 1
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: -711.959513092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3806 0.0705 -0.0204 0.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9107 -98.2135 -104.0708 -0.8140 5.1359 2.0318

JOB |

Energies

Energy Value Units
SCF Done: -711.959497439 Eh
Zero-point correction 0.303011 Eh
Thermal correction to Energy 0.319461 Eh
Thermal correction to Enthalpy 0.320405 Eh
Thermal correction to Gibbs Free Energy 0.256092 Eh
Sum of electronic and zero-point Energies -711.656486 Eh
Sum of electronic and thermal Energies -711.640036 Eh
Sum of electronic and thermal Enthalpies -711.639092 Eh
Sum of electronic and thermal Free Energies -711.703405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3798 0.0748 -0.0209 0.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9115 -98.0631 -104.1697 -0.5608 5.1971 1.8426

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