GENERAL INFO

Title: 000163753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 16 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: -1111.33039727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6616 0.9509 -0.7351 2.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6493 -131.3973 -157.5471 -4.6052 1.5731 1.3311

JOB |

Energies

Energy Value Units
SCF Done: -1111.33029777 Eh
Zero-point correction 0.332032 Eh
Thermal correction to Energy 0.351870 Eh
Thermal correction to Enthalpy 0.352814 Eh
Thermal correction to Gibbs Free Energy 0.282950 Eh
Sum of electronic and zero-point Energies -1110.998266 Eh
Sum of electronic and thermal Energies -1110.978428 Eh
Sum of electronic and thermal Enthalpies -1110.977483 Eh
Sum of electronic and thermal Free Energies -1111.047348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7228 -0.8246 0.7470 2.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7738 -130.8681 -157.5873 3.3781 -1.4205 1.6516

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