GENERAL INFO

Title: 000097044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -920.953256357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3457 0.0080 -4.0464 6.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2051 -120.4872 -137.8865 -5.5678 14.9961 -4.4561

JOB |

Energies

Energy Value Units
SCF Done: -920.953279777 Eh
Zero-point correction 0.296181 Eh
Thermal correction to Energy 0.315653 Eh
Thermal correction to Enthalpy 0.316597 Eh
Thermal correction to Gibbs Free Energy 0.247425 Eh
Sum of electronic and zero-point Energies -920.657099 Eh
Sum of electronic and thermal Energies -920.637627 Eh
Sum of electronic and thermal Enthalpies -920.636683 Eh
Sum of electronic and thermal Free Energies -920.705855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3611 -0.2377 -4.0189 6.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5482 -121.0073 -137.2778 -5.2785 -14.9129 3.8631

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