GENERAL INFO

Title: 000022301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19197
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: -631.309706704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7926 -0.0741 0.7812 1.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9203 -80.5653 -85.4685 -0.6139 -2.2676 0.2439

JOB |

Energies

Energy Value Units
SCF Done: -631.309702537 Eh
Zero-point correction 0.219109 Eh
Thermal correction to Energy 0.230369 Eh
Thermal correction to Enthalpy 0.231313 Eh
Thermal correction to Gibbs Free Energy 0.182113 Eh
Sum of electronic and zero-point Energies -631.090593 Eh
Sum of electronic and thermal Energies -631.079334 Eh
Sum of electronic and thermal Enthalpies -631.078390 Eh
Sum of electronic and thermal Free Energies -631.127589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7960 -0.0773 0.7773 1.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0306 -80.5660 -85.5064 -0.6554 -2.1363 0.3010

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