GENERAL INFO

Title: 000193267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 3
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: -826.593903618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8723 -1.3407 -0.8223 2.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4754 -111.4255 -106.4223 9.1062 5.4114 -6.8083

JOB |

Energies

Energy Value Units
SCF Done: -826.593916409 Eh
Zero-point correction 0.348374 Eh
Thermal correction to Energy 0.368572 Eh
Thermal correction to Enthalpy 0.369516 Eh
Thermal correction to Gibbs Free Energy 0.297601 Eh
Sum of electronic and zero-point Energies -826.245542 Eh
Sum of electronic and thermal Energies -826.225345 Eh
Sum of electronic and thermal Enthalpies -826.224401 Eh
Sum of electronic and thermal Free Energies -826.296316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0814 1.0648 -0.7171 2.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6359 -111.4378 -109.2979 -6.0016 5.4136 8.5594

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