GENERAL INFO

Title: 000085775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 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: -1303.77377706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2331 -1.8165 0.4420 2.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2015 -173.7563 -167.9831 6.3200 0.5619 -0.6082

JOB |

Energies

Energy Value Units
SCF Done: -1303.77373603 Eh
Zero-point correction 0.397021 Eh
Thermal correction to Energy 0.424116 Eh
Thermal correction to Enthalpy 0.425060 Eh
Thermal correction to Gibbs Free Energy 0.335551 Eh
Sum of electronic and zero-point Energies -1303.376715 Eh
Sum of electronic and thermal Energies -1303.349620 Eh
Sum of electronic and thermal Enthalpies -1303.348676 Eh
Sum of electronic and thermal Free Energies -1303.438185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1622 -1.9125 0.3830 2.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7098 -173.2704 -167.9983 6.5977 0.7404 -0.6828

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