GENERAL INFO

Title: 000264355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163120
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: -988.946344691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4369 1.5273 0.0590 5.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3797 -133.9331 -130.1200 10.6515 -2.2417 4.8943

JOB |

Energies

Energy Value Units
SCF Done: -988.946350312 Eh
Zero-point correction 0.251275 Eh
Thermal correction to Energy 0.269054 Eh
Thermal correction to Enthalpy 0.269998 Eh
Thermal correction to Gibbs Free Energy 0.203432 Eh
Sum of electronic and zero-point Energies -988.695075 Eh
Sum of electronic and thermal Energies -988.677296 Eh
Sum of electronic and thermal Enthalpies -988.676352 Eh
Sum of electronic and thermal Free Energies -988.742918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4570 -1.4552 0.0305 5.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9107 -133.9954 -130.3718 9.9170 1.8697 -5.1661

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