GENERAL INFO

Title: 000134431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1208.13711595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6375 -3.7988 -0.9552 3.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1029 -153.4288 -157.6075 5.9594 9.3867 3.5067

JOB |

Energies

Energy Value Units
SCF Done: -1208.13709646 Eh
Zero-point correction 0.415783 Eh
Thermal correction to Energy 0.440498 Eh
Thermal correction to Enthalpy 0.441442 Eh
Thermal correction to Gibbs Free Energy 0.359650 Eh
Sum of electronic and zero-point Energies -1207.721314 Eh
Sum of electronic and thermal Energies -1207.696599 Eh
Sum of electronic and thermal Enthalpies -1207.695654 Eh
Sum of electronic and thermal Free Energies -1207.777447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3444 -3.8296 0.9857 3.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2137 -154.4902 -157.5649 -6.1008 9.7217 -2.8273

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