GENERAL INFO

Title: 000188808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 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: -995.956746224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3384 0.8366 -1.0316 1.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0953 -117.4383 -147.2255 5.4343 -6.5531 4.9650

JOB |

Energies

Energy Value Units
SCF Done: -995.956677013 Eh
Zero-point correction 0.291903 Eh
Thermal correction to Energy 0.309402 Eh
Thermal correction to Enthalpy 0.310346 Eh
Thermal correction to Gibbs Free Energy 0.245499 Eh
Sum of electronic and zero-point Energies -995.664774 Eh
Sum of electronic and thermal Energies -995.647275 Eh
Sum of electronic and thermal Enthalpies -995.646331 Eh
Sum of electronic and thermal Free Energies -995.711178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3067 -0.8325 -1.0447 1.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6121 -117.7473 -147.3037 5.2072 6.4522 -4.7001

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