GENERAL INFO

Title: 000081128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -799.591048425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0233 -6.3927 0.0765 6.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1535 -110.7963 -102.3547 0.0787 -4.9465 0.0926

JOB |

Energies

Energy Value Units
SCF Done: -799.591031745 Eh
Zero-point correction 0.225542 Eh
Thermal correction to Energy 0.240652 Eh
Thermal correction to Enthalpy 0.241596 Eh
Thermal correction to Gibbs Free Energy 0.181260 Eh
Sum of electronic and zero-point Energies -799.365489 Eh
Sum of electronic and thermal Energies -799.350380 Eh
Sum of electronic and thermal Enthalpies -799.349436 Eh
Sum of electronic and thermal Free Energies -799.409772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -6.3933 0.0019 6.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9454 -111.0893 -102.5620 0.0003 -4.2810 0.0008

Report data Creative Commons License
This HTML file Creative Commons License