GENERAL INFO

Title: 000075827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -593.314613139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4793 -0.8594 2.0548 2.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3444 -72.8762 -81.4751 -2.5765 7.3621 4.3580

JOB |

Energies

Energy Value Units
SCF Done: -593.314618785 Eh
Zero-point correction 0.211820 Eh
Thermal correction to Energy 0.225189 Eh
Thermal correction to Enthalpy 0.226134 Eh
Thermal correction to Gibbs Free Energy 0.170875 Eh
Sum of electronic and zero-point Energies -593.102799 Eh
Sum of electronic and thermal Energies -593.089429 Eh
Sum of electronic and thermal Enthalpies -593.088485 Eh
Sum of electronic and thermal Free Energies -593.143744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5748 0.5275 -2.0955 2.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1786 -72.4491 -82.4182 0.3490 -6.5461 4.3211

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