GENERAL INFO

Title: 000172805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 25 N 1 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: -1473.83750660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4876 -0.4166 5.7482 6.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2666 -174.9012 -217.5123 14.9189 2.2481 14.4657

JOB |

Energies

Energy Value Units
SCF Done: -1473.83749491 Eh
Zero-point correction 0.465097 Eh
Thermal correction to Energy 0.494460 Eh
Thermal correction to Enthalpy 0.495404 Eh
Thermal correction to Gibbs Free Energy 0.404512 Eh
Sum of electronic and zero-point Energies -1473.372398 Eh
Sum of electronic and thermal Energies -1473.343035 Eh
Sum of electronic and thermal Enthalpies -1473.342091 Eh
Sum of electronic and thermal Free Energies -1473.432983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6019 0.1770 -5.6885 6.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9568 -178.9821 -214.9368 -11.0101 -5.4018 16.1812

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