GENERAL INFO

Title: 000047823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 2 O 2
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: -1225.42649794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9271 1.6064 -1.7873 3.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5436 -162.6449 -161.4257 -12.8376 -2.4546 8.3490

JOB |

Energies

Energy Value Units
SCF Done: -1225.42645439 Eh
Zero-point correction 0.427305 Eh
Thermal correction to Energy 0.453145 Eh
Thermal correction to Enthalpy 0.454089 Eh
Thermal correction to Gibbs Free Energy 0.365772 Eh
Sum of electronic and zero-point Energies -1224.999149 Eh
Sum of electronic and thermal Energies -1224.973309 Eh
Sum of electronic and thermal Enthalpies -1224.972365 Eh
Sum of electronic and thermal Free Energies -1225.060682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0060 -0.8703 2.1322 3.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9714 -161.2439 -165.2782 14.1768 0.7887 7.6060

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