GENERAL INFO

Title: 000276048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO
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: -671.552413729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3129 -1.9366 -2.5738 3.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1750 -93.8168 -93.6050 2.9444 -2.9927 4.1707

JOB |

Energies

Energy Value Units
SCF Done: -671.552393182 Eh
Zero-point correction 0.256172 Eh
Thermal correction to Energy 0.269146 Eh
Thermal correction to Enthalpy 0.270091 Eh
Thermal correction to Gibbs Free Energy 0.214739 Eh
Sum of electronic and zero-point Energies -671.296221 Eh
Sum of electronic and thermal Energies -671.283247 Eh
Sum of electronic and thermal Enthalpies -671.282303 Eh
Sum of electronic and thermal Free Energies -671.337654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2296 3.1684 -0.6161 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8014 -90.0891 -97.4979 1.2816 3.3426 -2.3348

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