GENERAL INFO

Title: 000118015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 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: -800.725048960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3708 3.8899 -3.4073 5.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3870 -107.8157 -105.1480 -1.7567 4.6354 11.0575

JOB |

Energies

Energy Value Units
SCF Done: -800.724990888 Eh
Zero-point correction 0.247630 Eh
Thermal correction to Energy 0.263867 Eh
Thermal correction to Enthalpy 0.264811 Eh
Thermal correction to Gibbs Free Energy 0.203312 Eh
Sum of electronic and zero-point Energies -800.477361 Eh
Sum of electronic and thermal Energies -800.461124 Eh
Sum of electronic and thermal Enthalpies -800.460180 Eh
Sum of electronic and thermal Free Energies -800.521679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4979 3.2435 -3.9497 5.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6193 -103.9059 -109.5709 -0.2743 3.6090 11.0089

Report data Creative Commons License
This HTML file Creative Commons License