GENERAL INFO

Title: 000068936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42958
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: -708.653094999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2853 1.9707 -0.9904 3.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6804 -109.6063 -86.7130 -1.6690 3.5289 6.7521

JOB |

Energies

Energy Value Units
SCF Done: -708.653068147 Eh
Zero-point correction 0.250062 Eh
Thermal correction to Energy 0.265514 Eh
Thermal correction to Enthalpy 0.266458 Eh
Thermal correction to Gibbs Free Energy 0.204799 Eh
Sum of electronic and zero-point Energies -708.403007 Eh
Sum of electronic and thermal Energies -708.387555 Eh
Sum of electronic and thermal Enthalpies -708.386610 Eh
Sum of electronic and thermal Free Energies -708.448270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3070 1.9430 -0.9953 3.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5228 -101.0228 -95.4134 3.1074 1.3583 13.0924

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