GENERAL INFO

Title: 000064098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 2 O 3
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: -1338.56157059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3704 -1.5066 -2.4678 2.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5898 -175.0491 -175.0391 -10.7220 -0.5969 -8.8500

JOB |

Energies

Energy Value Units
SCF Done: -1338.56161854 Eh
Zero-point correction 0.433877 Eh
Thermal correction to Energy 0.462127 Eh
Thermal correction to Enthalpy 0.463071 Eh
Thermal correction to Gibbs Free Energy 0.372362 Eh
Sum of electronic and zero-point Energies -1338.127742 Eh
Sum of electronic and thermal Energies -1338.099491 Eh
Sum of electronic and thermal Enthalpies -1338.098547 Eh
Sum of electronic and thermal Free Energies -1338.189257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3455 -1.2262 -2.6221 2.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0406 -172.7194 -177.0229 -10.7555 -1.9767 -8.8194

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