GENERAL INFO

Title: 000017563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11629
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: -593.319706823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7999 -0.0008 -1.7664 1.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4879 -69.9367 -83.1728 -0.0027 -7.5428 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -593.319706927 Eh
Zero-point correction 0.209841 Eh
Thermal correction to Energy 0.221537 Eh
Thermal correction to Enthalpy 0.222482 Eh
Thermal correction to Gibbs Free Energy 0.171400 Eh
Sum of electronic and zero-point Energies -593.109866 Eh
Sum of electronic and thermal Energies -593.098170 Eh
Sum of electronic and thermal Enthalpies -593.097225 Eh
Sum of electronic and thermal Free Energies -593.148307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7980 -0.0003 -1.7673 1.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6447 -69.9367 -82.9935 -0.0004 -7.4559 -0.0005

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