GENERAL INFO

Title: 000134234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 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: -1108.13767336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6494 -1.9091 -5.7493 6.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8810 -124.3883 -157.8756 -7.2397 5.8652 -10.6987

JOB |

Energies

Energy Value Units
SCF Done: -1108.13766877 Eh
Zero-point correction 0.290068 Eh
Thermal correction to Energy 0.309950 Eh
Thermal correction to Enthalpy 0.310894 Eh
Thermal correction to Gibbs Free Energy 0.241094 Eh
Sum of electronic and zero-point Energies -1107.847600 Eh
Sum of electronic and thermal Energies -1107.827719 Eh
Sum of electronic and thermal Enthalpies -1107.826775 Eh
Sum of electronic and thermal Free Energies -1107.896575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5578 1.8236 -5.7864 6.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2338 -124.8102 -157.5536 -7.3623 -6.4243 9.9747

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