GENERAL INFO

Title: 000281712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2
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: -786.008713675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5479 -0.4118 0.0057 3.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9311 -102.2072 -108.1068 12.7647 -0.2554 -0.2670

JOB |

Energies

Energy Value Units
SCF Done: -786.008764970 Eh
Zero-point correction 0.287513 Eh
Thermal correction to Energy 0.304019 Eh
Thermal correction to Enthalpy 0.304963 Eh
Thermal correction to Gibbs Free Energy 0.243367 Eh
Sum of electronic and zero-point Energies -785.721252 Eh
Sum of electronic and thermal Energies -785.704746 Eh
Sum of electronic and thermal Enthalpies -785.703802 Eh
Sum of electronic and thermal Free Energies -785.765398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5624 -0.2582 -0.0265 3.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2798 -103.3008 -108.1030 -11.9286 -0.4237 0.3280

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