GENERAL INFO

Title: 000296349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O3
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: -991.216719730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0724 2.7149 0.0290 13.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6518 -127.9775 -133.1957 19.5273 -1.0869 -0.2848

JOB |

Energies

Energy Value Units
SCF Done: -991.216703126 Eh
Zero-point correction 0.293438 Eh
Thermal correction to Energy 0.313871 Eh
Thermal correction to Enthalpy 0.314815 Eh
Thermal correction to Gibbs Free Energy 0.240957 Eh
Sum of electronic and zero-point Energies -990.923265 Eh
Sum of electronic and thermal Energies -990.902832 Eh
Sum of electronic and thermal Enthalpies -990.901888 Eh
Sum of electronic and thermal Free Energies -990.975746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1169 -2.4904 0.0831 13.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4871 -128.8249 -133.2195 18.6589 -0.0995 0.1544

Report data Creative Commons License
This HTML file Creative Commons License