GENERAL INFO

Title: 000179850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 1
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: -687.631244783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9134 6.1299 0.1863 6.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1833 -86.0588 -98.4298 -9.0059 -2.8833 -2.8836

JOB |

Energies

Energy Value Units
SCF Done: -687.631233930 Eh
Zero-point correction 0.245058 Eh
Thermal correction to Energy 0.258159 Eh
Thermal correction to Enthalpy 0.259103 Eh
Thermal correction to Gibbs Free Energy 0.206117 Eh
Sum of electronic and zero-point Energies -687.386176 Eh
Sum of electronic and thermal Energies -687.373075 Eh
Sum of electronic and thermal Enthalpies -687.372130 Eh
Sum of electronic and thermal Free Energies -687.425117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9170 6.1251 0.2852 6.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6807 -86.2760 -98.5845 -8.2816 -2.7597 -2.8944

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