GENERAL INFO

Title: 000057573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -631.291462559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0874 0.6410 1.4475 1.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8702 -85.1432 -81.8403 4.8405 0.7046 -2.1412

JOB |

Energies

Energy Value Units
SCF Done: -631.291425263 Eh
Zero-point correction 0.216245 Eh
Thermal correction to Energy 0.228726 Eh
Thermal correction to Enthalpy 0.229671 Eh
Thermal correction to Gibbs Free Energy 0.175505 Eh
Sum of electronic and zero-point Energies -631.075180 Eh
Sum of electronic and thermal Energies -631.062699 Eh
Sum of electronic and thermal Enthalpies -631.061755 Eh
Sum of electronic and thermal Free Energies -631.115920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0584 -0.9767 1.2477 1.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9033 -80.6136 -85.9764 1.5362 4.5525 -0.4671

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