GENERAL INFO

Title: 000052636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 2 O 3
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: -1066.16523462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8994 -2.2739 -0.6713 3.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4395 -133.8541 -143.6137 -5.1628 11.2323 -5.9147

JOB |

Energies

Energy Value Units
SCF Done: -1066.16520372 Eh
Zero-point correction 0.282252 Eh
Thermal correction to Energy 0.302692 Eh
Thermal correction to Enthalpy 0.303636 Eh
Thermal correction to Gibbs Free Energy 0.230221 Eh
Sum of electronic and zero-point Energies -1065.882952 Eh
Sum of electronic and thermal Energies -1065.862512 Eh
Sum of electronic and thermal Enthalpies -1065.861568 Eh
Sum of electronic and thermal Free Energies -1065.934983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7722 -1.2411 -2.1324 3.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2704 -131.8581 -144.1381 -12.6439 1.7283 5.3032

Report data Creative Commons License
This HTML file Creative Commons License