GENERAL INFO

Title: 000154831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97381
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: -861.125098407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1850 4.4239 -0.5853 4.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4815 -117.3021 -104.5222 -8.9258 -1.0110 7.5148

JOB |

Energies

Energy Value Units
SCF Done: -861.125044933 Eh
Zero-point correction 0.290179 Eh
Thermal correction to Energy 0.308422 Eh
Thermal correction to Enthalpy 0.309366 Eh
Thermal correction to Gibbs Free Energy 0.240465 Eh
Sum of electronic and zero-point Energies -860.834866 Eh
Sum of electronic and thermal Energies -860.816623 Eh
Sum of electronic and thermal Enthalpies -860.815679 Eh
Sum of electronic and thermal Free Energies -860.884580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1625 4.3953 -2.0035 4.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5450 -109.8158 -107.1547 -12.2936 4.8308 6.5187

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