GENERAL INFO

Title: 000257138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O3
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: -988.961939343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6386 -1.9074 -0.2740 3.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4503 -130.5507 -122.4713 1.4804 -1.0748 2.3727

JOB |

Energies

Energy Value Units
SCF Done: -988.961912256 Eh
Zero-point correction 0.252429 Eh
Thermal correction to Energy 0.270013 Eh
Thermal correction to Enthalpy 0.270958 Eh
Thermal correction to Gibbs Free Energy 0.204652 Eh
Sum of electronic and zero-point Energies -988.709483 Eh
Sum of electronic and thermal Energies -988.691899 Eh
Sum of electronic and thermal Enthalpies -988.690955 Eh
Sum of electronic and thermal Free Energies -988.757260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6661 -1.8817 0.1615 3.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3003 -128.6274 -123.9488 1.2560 -1.5453 3.8942

Report data Creative Commons License
This HTML file Creative Commons License