GENERAL INFO

Title: 000280558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176537
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: -920.970421816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3041 -0.5432 1.8860 1.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7020 -121.8139 -123.7555 1.7344 -2.7582 4.1838

JOB |

Energies

Energy Value Units
SCF Done: -920.970369127 Eh
Zero-point correction 0.299258 Eh
Thermal correction to Energy 0.317386 Eh
Thermal correction to Enthalpy 0.318330 Eh
Thermal correction to Gibbs Free Energy 0.249536 Eh
Sum of electronic and zero-point Energies -920.671111 Eh
Sum of electronic and thermal Energies -920.652984 Eh
Sum of electronic and thermal Enthalpies -920.652039 Eh
Sum of electronic and thermal Free Energies -920.720834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2452 -0.3561 1.9387 1.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5971 -118.0088 -126.6167 -3.4477 1.9377 -2.9830

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