GENERAL INFO

Title: 000065738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 18 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: -1486.36556180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6336 -180.4751 -203.4234 26.9358 0.0017 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1486.36556328 Eh
Zero-point correction 0.389026 Eh
Thermal correction to Energy 0.415495 Eh
Thermal correction to Enthalpy 0.416439 Eh
Thermal correction to Gibbs Free Energy 0.329351 Eh
Sum of electronic and zero-point Energies -1485.976537 Eh
Sum of electronic and thermal Energies -1485.950068 Eh
Sum of electronic and thermal Enthalpies -1485.949124 Eh
Sum of electronic and thermal Free Energies -1486.036212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6953 -180.4131 -203.4234 26.9458 0.0017 0.0011

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