GENERAL INFO

Title: 000146031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 N 2 O 1
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: -1108.55110804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8767 0.9385 1.3550 1.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5840 -164.5449 -142.8239 0.3322 -0.7226 5.0589

JOB |

Energies

Energy Value Units
SCF Done: -1108.55111120 Eh
Zero-point correction 0.350600 Eh
Thermal correction to Energy 0.371949 Eh
Thermal correction to Enthalpy 0.372893 Eh
Thermal correction to Gibbs Free Energy 0.297567 Eh
Sum of electronic and zero-point Energies -1108.200511 Eh
Sum of electronic and thermal Energies -1108.179162 Eh
Sum of electronic and thermal Enthalpies -1108.178218 Eh
Sum of electronic and thermal Free Energies -1108.253544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8729 -1.6071 0.3753 1.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5874 -142.0754 -165.0975 0.4156 0.3894 3.6782

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