GENERAL INFO

Title: 000276033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.793400584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4053 3.2009 -0.7134 3.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9256 -98.9950 -108.4412 9.7974 -3.8144 -4.6286

JOB |

Energies

Energy Value Units
SCF Done: -800.793392445 Eh
Zero-point correction 0.251499 Eh
Thermal correction to Energy 0.267788 Eh
Thermal correction to Enthalpy 0.268732 Eh
Thermal correction to Gibbs Free Energy 0.205711 Eh
Sum of electronic and zero-point Energies -800.541894 Eh
Sum of electronic and thermal Energies -800.525605 Eh
Sum of electronic and thermal Enthalpies -800.524660 Eh
Sum of electronic and thermal Free Energies -800.587682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4320 -3.2701 0.1948 3.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7790 -97.7644 -110.1944 9.7066 0.0769 0.9205

Report data Creative Commons License
This HTML file Creative Commons License