GENERAL INFO

Title: 000267199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H17NO4
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: -1469.05304517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4174 1.3061 2.5022 4.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0003 -154.8944 -209.8914 -3.7472 3.3406 -11.4585

JOB |

Energies

Energy Value Units
SCF Done: -1469.05310791 Eh
Zero-point correction 0.375648 Eh
Thermal correction to Energy 0.402287 Eh
Thermal correction to Enthalpy 0.403231 Eh
Thermal correction to Gibbs Free Energy 0.317917 Eh
Sum of electronic and zero-point Energies -1468.677460 Eh
Sum of electronic and thermal Energies -1468.650821 Eh
Sum of electronic and thermal Enthalpies -1468.649877 Eh
Sum of electronic and thermal Free Energies -1468.735191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1963 -2.5301 -1.7401 4.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8182 -162.6089 -208.5014 12.4348 -3.0961 -14.1115

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