GENERAL INFO

Title: 000069586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 18 O 1
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: -1113.40052277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2251 -6.1472 0.3004 6.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7080 -168.9747 -156.9417 0.9443 -1.3586 0.9518

JOB |

Energies

Energy Value Units
SCF Done: -1113.40056115 Eh
Zero-point correction 0.358998 Eh
Thermal correction to Energy 0.380138 Eh
Thermal correction to Enthalpy 0.381082 Eh
Thermal correction to Gibbs Free Energy 0.307929 Eh
Sum of electronic and zero-point Energies -1113.041563 Eh
Sum of electronic and thermal Energies -1113.020423 Eh
Sum of electronic and thermal Enthalpies -1113.019479 Eh
Sum of electronic and thermal Free Energies -1113.092632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1585 0.0481 0.0291 6.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6327 -137.5948 -156.9622 -0.3786 -0.0627 -0.2662

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