GENERAL INFO

Title: 000279069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O4
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: -1066.47827095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6922 1.2528 -1.4669 6.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0695 -137.0838 -128.4808 -1.1830 -3.6647 0.9311

JOB |

Energies

Energy Value Units
SCF Done: -1066.47821630 Eh
Zero-point correction 0.301980 Eh
Thermal correction to Energy 0.321434 Eh
Thermal correction to Enthalpy 0.322379 Eh
Thermal correction to Gibbs Free Energy 0.252666 Eh
Sum of electronic and zero-point Energies -1066.176236 Eh
Sum of electronic and thermal Energies -1066.156782 Eh
Sum of electronic and thermal Enthalpies -1066.155838 Eh
Sum of electronic and thermal Free Energies -1066.225550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7694 1.4040 0.8393 6.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9192 -136.7515 -127.8939 2.0379 -1.2234 0.9694

Report data Creative Commons License
This HTML file Creative Commons License