GENERAL INFO

Title: 000146409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -959.053245786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1501 -0.9006 1.2351 1.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3029 -118.5244 -139.0443 6.4413 -3.5549 6.1577

JOB |

Energies

Energy Value Units
SCF Done: -959.053286432 Eh
Zero-point correction 0.306329 Eh
Thermal correction to Energy 0.323820 Eh
Thermal correction to Enthalpy 0.324765 Eh
Thermal correction to Gibbs Free Energy 0.260710 Eh
Sum of electronic and zero-point Energies -958.746957 Eh
Sum of electronic and thermal Energies -958.729466 Eh
Sum of electronic and thermal Enthalpies -958.728522 Eh
Sum of electronic and thermal Free Energies -958.792576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3800 -0.4759 1.2366 1.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9549 -114.4338 -139.2098 5.0177 -5.4310 4.0870

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