GENERAL INFO

Title: 000094070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 N 2 O 4
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: -1217.57252151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8723 -4.1412 1.0841 4.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2415 -132.0630 -159.9774 -11.3865 4.5297 1.5786

JOB |

Energies

Energy Value Units
SCF Done: -1217.57252083 Eh
Zero-point correction 0.302753 Eh
Thermal correction to Energy 0.323818 Eh
Thermal correction to Enthalpy 0.324762 Eh
Thermal correction to Gibbs Free Energy 0.252050 Eh
Sum of electronic and zero-point Energies -1217.269768 Eh
Sum of electronic and thermal Energies -1217.248703 Eh
Sum of electronic and thermal Enthalpies -1217.247759 Eh
Sum of electronic and thermal Free Energies -1217.320470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7786 4.2104 0.8676 4.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8349 -131.7518 -159.8164 -11.1115 -3.7943 -2.9876

Report data Creative Commons License
This HTML file Creative Commons License