GENERAL INFO

Title: 000264469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162969
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: -1073.41799678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1626 2.3774 2.2396 3.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0948 -145.0001 -132.5478 6.0471 -1.1595 1.0667

JOB |

Energies

Energy Value Units
SCF Done: -1073.41796565 Eh
Zero-point correction 0.334799 Eh
Thermal correction to Energy 0.356619 Eh
Thermal correction to Enthalpy 0.357563 Eh
Thermal correction to Gibbs Free Energy 0.281681 Eh
Sum of electronic and zero-point Energies -1073.083167 Eh
Sum of electronic and thermal Energies -1073.061347 Eh
Sum of electronic and thermal Enthalpies -1073.060402 Eh
Sum of electronic and thermal Free Energies -1073.136285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6886 -1.8588 2.6023 3.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1841 -146.3888 -132.2009 1.3325 0.3177 0.6253

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