GENERAL INFO

Title: 000253405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18O2
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: -1150.53118343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1605 0.5685 -0.8857 1.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2475 -147.7750 -157.4403 -1.0992 11.6627 10.9745

JOB |

Energies

Energy Value Units
SCF Done: -1150.53113879 Eh
Zero-point correction 0.357234 Eh
Thermal correction to Energy 0.379434 Eh
Thermal correction to Enthalpy 0.380378 Eh
Thermal correction to Gibbs Free Energy 0.304011 Eh
Sum of electronic and zero-point Energies -1150.173904 Eh
Sum of electronic and thermal Energies -1150.151705 Eh
Sum of electronic and thermal Enthalpies -1150.150760 Eh
Sum of electronic and thermal Free Energies -1150.227128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2497 0.3015 -0.8965 1.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8611 -143.6593 -159.6244 1.3763 12.5981 7.2699

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