GENERAL INFO

Title: 000247567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O4
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: -1104.48154870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -3.7480 0.0933 3.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5107 -129.9854 -136.0594 -0.0958 -3.3288 -0.1493

JOB |

Energies

Energy Value Units
SCF Done: -1104.48154944 Eh
Zero-point correction 0.304916 Eh
Thermal correction to Energy 0.327051 Eh
Thermal correction to Enthalpy 0.327995 Eh
Thermal correction to Gibbs Free Energy 0.246036 Eh
Sum of electronic and zero-point Energies -1104.176634 Eh
Sum of electronic and thermal Energies -1104.154498 Eh
Sum of electronic and thermal Enthalpies -1104.153554 Eh
Sum of electronic and thermal Free Energies -1104.235514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0091 3.7490 0.0334 3.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4042 -130.2531 -136.1686 -0.0373 3.1720 0.0660

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