GENERAL INFO

Title: 000186269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 22 O 4
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: -1455.43936356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1262 -1.6029 2.6865 3.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3151 -169.2395 -186.6514 -0.2439 -0.4335 -4.8189

JOB |

Energies

Energy Value Units
SCF Done: -1455.43925506 Eh
Zero-point correction 0.434316 Eh
Thermal correction to Energy 0.461282 Eh
Thermal correction to Enthalpy 0.462227 Eh
Thermal correction to Gibbs Free Energy 0.373166 Eh
Sum of electronic and zero-point Energies -1455.004939 Eh
Sum of electronic and thermal Energies -1454.977973 Eh
Sum of electronic and thermal Enthalpies -1454.977029 Eh
Sum of electronic and thermal Free Energies -1455.066089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7588 0.1811 2.5838 3.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0659 -174.0385 -187.1625 1.2427 3.6790 0.4534

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