GENERAL INFO

Title: 000050220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -997.093943547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8622 -2.5209 0.0348 3.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4892 -122.1641 -147.3921 12.7377 -4.1585 -3.2478

JOB |

Energies

Energy Value Units
SCF Done: -997.093940684 Eh
Zero-point correction 0.313298 Eh
Thermal correction to Energy 0.331766 Eh
Thermal correction to Enthalpy 0.332710 Eh
Thermal correction to Gibbs Free Energy 0.266805 Eh
Sum of electronic and zero-point Energies -996.780643 Eh
Sum of electronic and thermal Energies -996.762175 Eh
Sum of electronic and thermal Enthalpies -996.761231 Eh
Sum of electronic and thermal Free Energies -996.827136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8901 -2.4888 -0.0331 3.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7333 -121.7520 -147.5527 -12.2019 -3.8688 2.8278

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