GENERAL INFO

Title: 000067214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 14 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: -1300.37527123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.4174 0.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0943 -153.6195 -189.2363 -36.2272 0.0009 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1300.37526965 Eh
Zero-point correction 0.339281 Eh
Thermal correction to Energy 0.360818 Eh
Thermal correction to Enthalpy 0.361762 Eh
Thermal correction to Gibbs Free Energy 0.288870 Eh
Sum of electronic and zero-point Energies -1300.035989 Eh
Sum of electronic and thermal Energies -1300.014452 Eh
Sum of electronic and thermal Enthalpies -1300.013508 Eh
Sum of electronic and thermal Free Energies -1300.086400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.4174 0.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2383 -152.4754 -189.2518 35.5479 0.0009 -0.0005

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