GENERAL INFO

Title: 000017015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12013
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: -631.380503173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3314 -1.6146 0.0464 2.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9791 -90.1787 -84.2945 -0.5924 3.1357 -2.0125

JOB |

Energies

Energy Value Units
SCF Done: -631.380519540 Eh
Zero-point correction 0.216050 Eh
Thermal correction to Energy 0.229395 Eh
Thermal correction to Enthalpy 0.230339 Eh
Thermal correction to Gibbs Free Energy 0.174657 Eh
Sum of electronic and zero-point Energies -631.164470 Eh
Sum of electronic and thermal Energies -631.151124 Eh
Sum of electronic and thermal Enthalpies -631.150180 Eh
Sum of electronic and thermal Free Energies -631.205862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4314 -1.4344 -0.2759 2.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0787 -90.8353 -84.0892 -2.1256 0.1192 -0.0602

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