GENERAL INFO

Title: 000028705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -825.467489050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2973 -0.3194 0.5140 1.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9725 -104.0428 -111.4611 13.0625 -2.8741 -0.4137

JOB |

Energies

Energy Value Units
SCF Done: -825.467453442 Eh
Zero-point correction 0.325570 Eh
Thermal correction to Energy 0.345343 Eh
Thermal correction to Enthalpy 0.346287 Eh
Thermal correction to Gibbs Free Energy 0.276481 Eh
Sum of electronic and zero-point Energies -825.141883 Eh
Sum of electronic and thermal Energies -825.122110 Eh
Sum of electronic and thermal Enthalpies -825.121166 Eh
Sum of electronic and thermal Free Energies -825.190973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2288 -0.6489 -0.3436 1.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8274 -97.0737 -111.6753 -15.5855 0.3001 -1.5762

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