GENERAL INFO

Title: 000276217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O2
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: -920.954793268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4522 0.1282 -0.5210 0.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3170 -118.0278 -127.7531 0.6947 -10.6411 -0.8504

JOB |

Energies

Energy Value Units
SCF Done: -920.954772288 Eh
Zero-point correction 0.298552 Eh
Thermal correction to Energy 0.315720 Eh
Thermal correction to Enthalpy 0.316665 Eh
Thermal correction to Gibbs Free Energy 0.253962 Eh
Sum of electronic and zero-point Energies -920.656221 Eh
Sum of electronic and thermal Energies -920.639052 Eh
Sum of electronic and thermal Enthalpies -920.638108 Eh
Sum of electronic and thermal Free Energies -920.700810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4462 0.1547 0.5187 0.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0218 -117.9894 -127.9971 -0.9329 -10.3626 0.3283

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