GENERAL INFO

Title: 000290060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO2
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: -747.853414316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.3374 0.9520 1.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0212 -94.3043 -99.1785 1.5235 1.0636 -1.0012

JOB |

Energies

Energy Value Units
SCF Done: -747.853386320 Eh
Zero-point correction 0.281483 Eh
Thermal correction to Energy 0.296180 Eh
Thermal correction to Enthalpy 0.297124 Eh
Thermal correction to Gibbs Free Energy 0.240151 Eh
Sum of electronic and zero-point Energies -747.571903 Eh
Sum of electronic and thermal Energies -747.557206 Eh
Sum of electronic and thermal Enthalpies -747.556262 Eh
Sum of electronic and thermal Free Energies -747.613235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 0.3994 -0.9277 1.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0125 -94.1919 -99.3321 -1.4744 -1.0327 -0.6653

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