GENERAL INFO

Title: 000149322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 1 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: -1170.13753057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1340 2.4681 0.9295 2.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7832 -161.3763 -170.7446 -17.3667 -3.5985 2.6382

JOB |

Energies

Energy Value Units
SCF Done: -1170.13739023 Eh
Zero-point correction 0.414144 Eh
Thermal correction to Energy 0.437520 Eh
Thermal correction to Enthalpy 0.438464 Eh
Thermal correction to Gibbs Free Energy 0.360670 Eh
Sum of electronic and zero-point Energies -1169.723247 Eh
Sum of electronic and thermal Energies -1169.699871 Eh
Sum of electronic and thermal Enthalpies -1169.698927 Eh
Sum of electronic and thermal Free Energies -1169.776720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2968 2.4149 0.8541 2.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5814 -158.1958 -171.0797 -17.4890 -2.1865 2.1329

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