GENERAL INFO

Title: 000014113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9544
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: -593.302345883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6146 0.4057 0.8943 1.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3137 -79.5951 -77.6468 -1.1486 1.4935 3.5020

JOB |

Energies

Energy Value Units
SCF Done: -593.302349149 Eh
Zero-point correction 0.212208 Eh
Thermal correction to Energy 0.225358 Eh
Thermal correction to Enthalpy 0.226302 Eh
Thermal correction to Gibbs Free Energy 0.170489 Eh
Sum of electronic and zero-point Energies -593.090141 Eh
Sum of electronic and thermal Energies -593.076992 Eh
Sum of electronic and thermal Enthalpies -593.076047 Eh
Sum of electronic and thermal Free Energies -593.131860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5405 -0.1379 -1.0154 1.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7914 -81.1596 -75.7035 2.0402 -1.6470 2.3452

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