GENERAL INFO

Title: 000287180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O3
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: -990.142107255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9875 4.5968 -0.5881 5.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9431 -116.9700 -128.7720 -9.7706 0.0446 2.7278

JOB |

Energies

Energy Value Units
SCF Done: -990.142111846 Eh
Zero-point correction 0.274326 Eh
Thermal correction to Energy 0.292885 Eh
Thermal correction to Enthalpy 0.293829 Eh
Thermal correction to Gibbs Free Energy 0.226103 Eh
Sum of electronic and zero-point Energies -989.867786 Eh
Sum of electronic and thermal Energies -989.849227 Eh
Sum of electronic and thermal Enthalpies -989.848283 Eh
Sum of electronic and thermal Free Energies -989.916008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0406 4.5745 -0.5803 5.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7851 -117.2564 -128.7569 -8.8364 0.3331 2.9941

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