GENERAL INFO

Title: 000034564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28053
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: -800.724462512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1980 1.4177 0.0787 1.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9446 -91.3431 -110.3727 15.4279 1.2671 1.1150

JOB |

Energies

Energy Value Units
SCF Done: -800.724450825 Eh
Zero-point correction 0.249284 Eh
Thermal correction to Energy 0.265871 Eh
Thermal correction to Enthalpy 0.266815 Eh
Thermal correction to Gibbs Free Energy 0.203526 Eh
Sum of electronic and zero-point Energies -800.475167 Eh
Sum of electronic and thermal Energies -800.458580 Eh
Sum of electronic and thermal Enthalpies -800.457635 Eh
Sum of electronic and thermal Free Energies -800.520924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 -1.4170 0.0006 1.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6126 -91.5071 -110.4441 -15.0866 -0.0111 0.0017

Report data Creative Commons License
This HTML file Creative Commons License