GENERAL INFO

Title: 000077669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 16 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: -1485.16217584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.5489 -0.0001 2.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1080 -171.1276 -167.8211 0.0090 -2.4210 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1485.16215326 Eh
Zero-point correction 0.366575 Eh
Thermal correction to Energy 0.392214 Eh
Thermal correction to Enthalpy 0.393158 Eh
Thermal correction to Gibbs Free Energy 0.310342 Eh
Sum of electronic and zero-point Energies -1484.795578 Eh
Sum of electronic and thermal Energies -1484.769939 Eh
Sum of electronic and thermal Enthalpies -1484.768995 Eh
Sum of electronic and thermal Free Energies -1484.851812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0012 -2.5489 2.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0552 -167.8744 -171.1322 2.6236 0.0075 -0.0024

Report data Creative Commons License
This HTML file Creative Commons License