GENERAL INFO

Title: 000137459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 3
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: -707.659999264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9259 0.5673 -0.7490 3.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2603 -96.1547 -87.9868 -14.2038 -9.2586 -5.7602

JOB |

Energies

Energy Value Units
SCF Done: -707.660048501 Eh
Zero-point correction 0.241739 Eh
Thermal correction to Energy 0.258150 Eh
Thermal correction to Enthalpy 0.259094 Eh
Thermal correction to Gibbs Free Energy 0.197390 Eh
Sum of electronic and zero-point Energies -707.418310 Eh
Sum of electronic and thermal Energies -707.401898 Eh
Sum of electronic and thermal Enthalpies -707.400954 Eh
Sum of electronic and thermal Free Energies -707.462658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8305 0.5454 1.0663 3.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2386 -103.6747 -85.0779 13.0765 -1.0924 -1.3707

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