GENERAL INFO

Title: 000245345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O3
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: -1073.42694292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8727 -1.1147 -1.5846 3.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7475 -138.1349 -146.3388 2.2180 -2.6365 0.5921

JOB |

Energies

Energy Value Units
SCF Done: -1073.42692883 Eh
Zero-point correction 0.335641 Eh
Thermal correction to Energy 0.357298 Eh
Thermal correction to Enthalpy 0.358242 Eh
Thermal correction to Gibbs Free Energy 0.281146 Eh
Sum of electronic and zero-point Energies -1073.091288 Eh
Sum of electronic and thermal Energies -1073.069631 Eh
Sum of electronic and thermal Enthalpies -1073.068687 Eh
Sum of electronic and thermal Free Energies -1073.145783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8290 0.2553 1.9830 3.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0736 -140.3249 -144.6425 -2.4640 0.4562 3.5843

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