GENERAL INFO

Title: 000076263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 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: -1259.92498278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -2.8047 -0.0718 2.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1345 -145.8096 -176.6179 0.0093 0.0051 4.5877

JOB |

Energies

Energy Value Units
SCF Done: -1259.92497095 Eh
Zero-point correction 0.368182 Eh
Thermal correction to Energy 0.390950 Eh
Thermal correction to Enthalpy 0.391894 Eh
Thermal correction to Gibbs Free Energy 0.314917 Eh
Sum of electronic and zero-point Energies -1259.556789 Eh
Sum of electronic and thermal Energies -1259.534021 Eh
Sum of electronic and thermal Enthalpies -1259.533077 Eh
Sum of electronic and thermal Free Energies -1259.610054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.8056 0.0027 2.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1349 -145.7514 -176.8245 -0.0045 0.0028 -3.7842

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