GENERAL INFO

Title: 000263348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167716
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: -1073.38885460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3627 1.9242 2.6717 3.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2688 -135.2808 -152.2757 1.8598 -0.6371 -3.3279

JOB |

Energies

Energy Value Units
SCF Done: -1073.38883696 Eh
Zero-point correction 0.337394 Eh
Thermal correction to Energy 0.357531 Eh
Thermal correction to Enthalpy 0.358475 Eh
Thermal correction to Gibbs Free Energy 0.287761 Eh
Sum of electronic and zero-point Energies -1073.051443 Eh
Sum of electronic and thermal Energies -1073.031306 Eh
Sum of electronic and thermal Enthalpies -1073.030362 Eh
Sum of electronic and thermal Free Energies -1073.101076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3908 2.0025 -2.6094 3.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2820 -135.4456 -151.7913 -1.7908 -0.9257 3.7115

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