GENERAL INFO

Title: 000099426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63498
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: -593.318419367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1142 -2.1303 0.7364 2.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0516 -78.1602 -81.1773 11.4393 -2.5953 -0.3347

JOB |

Energies

Energy Value Units
SCF Done: -593.318417286 Eh
Zero-point correction 0.211704 Eh
Thermal correction to Energy 0.224815 Eh
Thermal correction to Enthalpy 0.225759 Eh
Thermal correction to Gibbs Free Energy 0.171196 Eh
Sum of electronic and zero-point Energies -593.106714 Eh
Sum of electronic and thermal Energies -593.093602 Eh
Sum of electronic and thermal Enthalpies -593.092658 Eh
Sum of electronic and thermal Free Energies -593.147221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0956 -2.2627 -0.0164 2.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5329 -78.5830 -81.1395 -11.2942 -0.1227 0.0676

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