GENERAL INFO

Title: 000067352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 18 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: -1188.54450503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0461 -4.8679 -1.9727 6.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8853 -174.3214 -160.5882 27.2539 -5.3993 -7.9766

JOB |

Energies

Energy Value Units
SCF Done: -1188.54457806 Eh
Zero-point correction 0.361863 Eh
Thermal correction to Energy 0.384464 Eh
Thermal correction to Enthalpy 0.385408 Eh
Thermal correction to Gibbs Free Energy 0.309514 Eh
Sum of electronic and zero-point Energies -1188.182715 Eh
Sum of electronic and thermal Energies -1188.160114 Eh
Sum of electronic and thermal Enthalpies -1188.159170 Eh
Sum of electronic and thermal Free Energies -1188.235064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3333 3.8771 3.1862 6.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8713 -166.1142 -166.1271 -28.5814 -3.7095 -9.5391

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