GENERAL INFO

Title: 000066501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 16 O 4
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: -1299.56883263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.8045 0.1784 0.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0466 -170.7039 -166.2608 0.0034 0.0033 -1.1035

JOB |

Energies

Energy Value Units
SCF Done: -1299.56885655 Eh
Zero-point correction 0.340875 Eh
Thermal correction to Energy 0.364408 Eh
Thermal correction to Enthalpy 0.365353 Eh
Thermal correction to Gibbs Free Energy 0.284152 Eh
Sum of electronic and zero-point Energies -1299.227982 Eh
Sum of electronic and thermal Energies -1299.204448 Eh
Sum of electronic and thermal Enthalpies -1299.203504 Eh
Sum of electronic and thermal Free Energies -1299.284705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.8106 -0.1491 0.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0468 -170.6723 -166.3113 0.0003 0.0000 1.3528

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