GENERAL INFO

Title: 000003487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -708.694804786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3209 -1.8246 2.2677 3.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6993 -105.2318 -91.4631 -9.7829 0.9740 -6.0477

JOB |

Energies

Energy Value Units
SCF Done: -708.694774033 Eh
Zero-point correction 0.253392 Eh
Thermal correction to Energy 0.266951 Eh
Thermal correction to Enthalpy 0.267895 Eh
Thermal correction to Gibbs Free Energy 0.213563 Eh
Sum of electronic and zero-point Energies -708.441382 Eh
Sum of electronic and thermal Energies -708.427823 Eh
Sum of electronic and thermal Enthalpies -708.426879 Eh
Sum of electronic and thermal Free Energies -708.481211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1576 1.1830 -2.7941 3.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1038 -106.9877 -90.1797 9.4358 -3.4860 -1.4421

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