GENERAL INFO

Title: 000268269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2
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: -746.699550424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0848 -1.0687 1.0430 3.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6607 -106.0303 -104.7028 -3.8671 1.2365 -12.9717

JOB |

Energies

Energy Value Units
SCF Done: -746.699552464 Eh
Zero-point correction 0.256221 Eh
Thermal correction to Energy 0.272277 Eh
Thermal correction to Enthalpy 0.273221 Eh
Thermal correction to Gibbs Free Energy 0.212289 Eh
Sum of electronic and zero-point Energies -746.443331 Eh
Sum of electronic and thermal Energies -746.427276 Eh
Sum of electronic and thermal Enthalpies -746.426331 Eh
Sum of electronic and thermal Free Energies -746.487263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1136 -1.0841 -0.9363 3.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3946 -105.7118 -104.8750 3.5735 1.1669 13.1452

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