GENERAL INFO

Title: 000147466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 O 3
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: -1072.20056133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1091 -0.2380 2.1725 4.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3521 -130.2973 -150.4635 4.8811 -6.6782 -5.8404

JOB |

Energies

Energy Value Units
SCF Done: -1072.20055336 Eh
Zero-point correction 0.317004 Eh
Thermal correction to Energy 0.336199 Eh
Thermal correction to Enthalpy 0.337143 Eh
Thermal correction to Gibbs Free Energy 0.269747 Eh
Sum of electronic and zero-point Energies -1071.883550 Eh
Sum of electronic and thermal Energies -1071.864354 Eh
Sum of electronic and thermal Enthalpies -1071.863410 Eh
Sum of electronic and thermal Free Energies -1071.930806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0960 0.2594 2.1947 4.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7172 -130.7371 -150.2627 5.0154 6.5050 6.1255

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