GENERAL INFO

Title: 000295252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3
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: -914.057080890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5976 -3.2193 0.0666 4.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4586 -100.8541 -122.5668 1.1242 -0.4206 -0.4033

JOB |

Energies

Energy Value Units
SCF Done: -914.057079532 Eh
Zero-point correction 0.262953 Eh
Thermal correction to Energy 0.280706 Eh
Thermal correction to Enthalpy 0.281651 Eh
Thermal correction to Gibbs Free Energy 0.215355 Eh
Sum of electronic and zero-point Energies -913.794126 Eh
Sum of electronic and thermal Energies -913.776373 Eh
Sum of electronic and thermal Enthalpies -913.775429 Eh
Sum of electronic and thermal Free Energies -913.841725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6679 3.1621 0.0008 4.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7337 -101.2545 -122.5793 -0.6867 -0.0008 -0.0242

Report data Creative Commons License
This HTML file Creative Commons License