GENERAL INFO

Title: 000126081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 1
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: -556.215496073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0055 -2.9014 -1.8017 3.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7291 -76.1125 -82.3395 3.3276 3.6578 -0.9574

JOB |

Energies

Energy Value Units
SCF Done: -556.215488357 Eh
Zero-point correction 0.215134 Eh
Thermal correction to Energy 0.226595 Eh
Thermal correction to Enthalpy 0.227540 Eh
Thermal correction to Gibbs Free Energy 0.178566 Eh
Sum of electronic and zero-point Energies -556.000354 Eh
Sum of electronic and thermal Energies -555.988893 Eh
Sum of electronic and thermal Enthalpies -555.987949 Eh
Sum of electronic and thermal Free Energies -556.036922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0381 -3.0300 1.5548 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7155 -76.7641 -81.6983 -3.1850 3.8828 1.2204

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