GENERAL INFO

Title: 000088628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.558987961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2558 -0.0842 -0.9796 1.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6509 -86.6792 -79.7178 9.0855 3.1089 -2.7824

JOB |

Energies

Energy Value Units
SCF Done: -632.558957256 Eh
Zero-point correction 0.239366 Eh
Thermal correction to Energy 0.254454 Eh
Thermal correction to Enthalpy 0.255399 Eh
Thermal correction to Gibbs Free Energy 0.193908 Eh
Sum of electronic and zero-point Energies -632.319591 Eh
Sum of electronic and thermal Energies -632.304503 Eh
Sum of electronic and thermal Enthalpies -632.303559 Eh
Sum of electronic and thermal Free Energies -632.365049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2728 -0.8329 -0.4795 1.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2078 -84.5474 -81.8507 7.8754 -5.1491 4.3137

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