GENERAL INFO

Title: 000103584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 2
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: -670.564720271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7672 1.1660 -1.8071 2.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1324 -80.4642 -88.0934 0.0344 8.3808 -6.6670

JOB |

Energies

Energy Value Units
SCF Done: -670.564740259 Eh
Zero-point correction 0.244991 Eh
Thermal correction to Energy 0.259743 Eh
Thermal correction to Enthalpy 0.260687 Eh
Thermal correction to Gibbs Free Energy 0.201283 Eh
Sum of electronic and zero-point Energies -670.319749 Eh
Sum of electronic and thermal Energies -670.304997 Eh
Sum of electronic and thermal Enthalpies -670.304053 Eh
Sum of electronic and thermal Free Energies -670.363457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6927 -1.0919 -1.8822 2.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1877 -81.4634 -87.0572 0.6406 -8.7367 6.3319

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