GENERAL INFO

Title: 000094976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 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: -1151.68350297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -0.0216 -0.6469 0.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0031 -152.7772 -149.0633 -5.8452 0.1434 0.0894

JOB |

Energies

Energy Value Units
SCF Done: -1151.68354153 Eh
Zero-point correction 0.378702 Eh
Thermal correction to Energy 0.400890 Eh
Thermal correction to Enthalpy 0.401835 Eh
Thermal correction to Gibbs Free Energy 0.327817 Eh
Sum of electronic and zero-point Energies -1151.304839 Eh
Sum of electronic and thermal Energies -1151.282651 Eh
Sum of electronic and thermal Enthalpies -1151.281707 Eh
Sum of electronic and thermal Free Energies -1151.355725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.0035 -0.6467 0.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4375 -153.3438 -149.0827 -6.0212 -0.0221 -0.0200

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