GENERAL INFO

Title: 000086858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58275
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: -593.215732051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7450 4.2953 1.1094 4.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2737 -79.9124 -81.1570 7.4334 1.8844 -0.2506

JOB |

Energies

Energy Value Units
SCF Done: -593.215714147 Eh
Zero-point correction 0.210979 Eh
Thermal correction to Energy 0.223752 Eh
Thermal correction to Enthalpy 0.224697 Eh
Thermal correction to Gibbs Free Energy 0.171488 Eh
Sum of electronic and zero-point Energies -593.004735 Eh
Sum of electronic and thermal Energies -592.991962 Eh
Sum of electronic and thermal Enthalpies -592.991018 Eh
Sum of electronic and thermal Free Energies -593.044226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7337 4.4018 -0.5862 4.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6042 -79.7431 -80.8319 -7.8025 1.7512 -0.3943

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