GENERAL INFO

Title: 000093744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -877.175695666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8197 -1.0892 -1.7338 3.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3982 -107.1729 -114.2717 -6.7049 5.0729 -2.7399

JOB |

Energies

Energy Value Units
SCF Done: -877.175667447 Eh
Zero-point correction 0.278802 Eh
Thermal correction to Energy 0.296764 Eh
Thermal correction to Enthalpy 0.297709 Eh
Thermal correction to Gibbs Free Energy 0.231516 Eh
Sum of electronic and zero-point Energies -876.896865 Eh
Sum of electronic and thermal Energies -876.878903 Eh
Sum of electronic and thermal Enthalpies -876.877959 Eh
Sum of electronic and thermal Free Energies -876.944152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6077 -1.9859 -1.1849 3.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8871 -110.4798 -110.5671 -2.0704 7.8760 -3.7492

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