GENERAL INFO

Title: 000268755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H18N4O7
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: -1782.94288845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3399 1.1364 0.5420 1.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9283 -212.1453 -199.8598 8.5661 -13.4189 -18.0937

JOB |

Energies

Energy Value Units
SCF Done: -1782.94288538 Eh
Zero-point correction 0.396441 Eh
Thermal correction to Energy 0.429454 Eh
Thermal correction to Enthalpy 0.430398 Eh
Thermal correction to Gibbs Free Energy 0.324293 Eh
Sum of electronic and zero-point Energies -1782.546445 Eh
Sum of electronic and thermal Energies -1782.513432 Eh
Sum of electronic and thermal Enthalpies -1782.512487 Eh
Sum of electronic and thermal Free Energies -1782.618593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3290 0.2704 -1.2320 1.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8484 -186.9618 -224.4549 -15.8569 -0.8305 1.2348

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