GENERAL INFO

Title: 000006690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 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: -1483.99614111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0042 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6222 -197.4629 -198.6931 -33.0353 0.0122 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1483.99614099 Eh
Zero-point correction 0.346058 Eh
Thermal correction to Energy 0.369780 Eh
Thermal correction to Enthalpy 0.370724 Eh
Thermal correction to Gibbs Free Energy 0.293244 Eh
Sum of electronic and zero-point Energies -1483.650083 Eh
Sum of electronic and thermal Energies -1483.626361 Eh
Sum of electronic and thermal Enthalpies -1483.625417 Eh
Sum of electronic and thermal Free Energies -1483.702897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0042 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6915 -197.3937 -198.6931 33.0665 0.0122 0.0072

Report data Creative Commons License
This HTML file Creative Commons License