GENERAL INFO

Title: 000024221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16810
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: -826.583547846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8392 -0.6095 2.3201 2.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0111 -107.2324 -102.9557 -6.2281 -9.2558 1.8151

JOB |

Energies

Energy Value Units
SCF Done: -826.583478843 Eh
Zero-point correction 0.348658 Eh
Thermal correction to Energy 0.368342 Eh
Thermal correction to Enthalpy 0.369286 Eh
Thermal correction to Gibbs Free Energy 0.298302 Eh
Sum of electronic and zero-point Energies -826.234821 Eh
Sum of electronic and thermal Energies -826.215137 Eh
Sum of electronic and thermal Enthalpies -826.214192 Eh
Sum of electronic and thermal Free Energies -826.285177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4983 0.4131 2.4576 2.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7385 -110.4155 -101.9055 -8.7962 7.3576 -1.0527

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