GENERAL INFO

Title: 000278716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H17NO5
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: -1468.14879042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7879 -6.4833 -6.2314 10.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6691 -182.8826 -185.8484 -14.9874 -18.3396 -6.3481

JOB |

Energies

Energy Value Units
SCF Done: -1468.14876381 Eh
Zero-point correction 0.369263 Eh
Thermal correction to Energy 0.395411 Eh
Thermal correction to Enthalpy 0.396355 Eh
Thermal correction to Gibbs Free Energy 0.311078 Eh
Sum of electronic and zero-point Energies -1467.779501 Eh
Sum of electronic and thermal Energies -1467.753353 Eh
Sum of electronic and thermal Enthalpies -1467.752409 Eh
Sum of electronic and thermal Free Energies -1467.837686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1290 8.4137 -2.5877 10.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2834 -186.3803 -180.1389 -21.9993 10.4763 4.6982

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