GENERAL INFO

Title: 000186370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -998.331362917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9216 0.6321 -1.0932 1.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7771 -117.4483 -146.9894 3.4743 -6.0273 0.8428

JOB |

Energies

Energy Value Units
SCF Done: -998.331375626 Eh
Zero-point correction 0.336703 Eh
Thermal correction to Energy 0.355517 Eh
Thermal correction to Enthalpy 0.356462 Eh
Thermal correction to Gibbs Free Energy 0.289422 Eh
Sum of electronic and zero-point Energies -997.994673 Eh
Sum of electronic and thermal Energies -997.975858 Eh
Sum of electronic and thermal Enthalpies -997.974914 Eh
Sum of electronic and thermal Free Energies -998.041954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9150 0.6254 -1.1026 1.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2571 -117.3357 -146.9999 3.1400 -5.7826 0.1627

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