GENERAL INFO

Title: 000079657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1407.92509881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0104 0.0107 0.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8150 -183.8419 -183.5704 0.0250 -0.0245 -0.0205

JOB |

Energies

Energy Value Units
SCF Done: -1407.92509937 Eh
Zero-point correction 0.334854 Eh
Thermal correction to Energy 0.358417 Eh
Thermal correction to Enthalpy 0.359361 Eh
Thermal correction to Gibbs Free Energy 0.282474 Eh
Sum of electronic and zero-point Energies -1407.590245 Eh
Sum of electronic and thermal Energies -1407.566683 Eh
Sum of electronic and thermal Enthalpies -1407.565738 Eh
Sum of electronic and thermal Free Energies -1407.642625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0103 0.0108 0.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8148 -183.8421 -183.5704 -0.0022 -0.0763 -0.0180

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