GENERAL INFO

Title: 000197263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -861.104872938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6797 2.6399 -3.4606 4.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9062 -107.4367 -112.0586 -8.6855 4.9926 -0.0142

JOB |

Energies

Energy Value Units
SCF Done: -861.104903354 Eh
Zero-point correction 0.287985 Eh
Thermal correction to Energy 0.306582 Eh
Thermal correction to Enthalpy 0.307526 Eh
Thermal correction to Gibbs Free Energy 0.240695 Eh
Sum of electronic and zero-point Energies -860.816918 Eh
Sum of electronic and thermal Energies -860.798322 Eh
Sum of electronic and thermal Enthalpies -860.797378 Eh
Sum of electronic and thermal Free Energies -860.864208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7061 3.9676 1.7795 4.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9601 -108.1691 -111.6272 9.9198 0.3419 -2.7288

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