GENERAL INFO

Title: 000097714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 1
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: -845.868211149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2523 -1.2671 -0.7983 2.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9560 -110.3533 -128.8387 1.9002 3.6121 -2.4480

JOB |

Energies

Energy Value Units
SCF Done: -845.868215068 Eh
Zero-point correction 0.299325 Eh
Thermal correction to Energy 0.314608 Eh
Thermal correction to Enthalpy 0.315552 Eh
Thermal correction to Gibbs Free Energy 0.257771 Eh
Sum of electronic and zero-point Energies -845.568890 Eh
Sum of electronic and thermal Energies -845.553607 Eh
Sum of electronic and thermal Enthalpies -845.552663 Eh
Sum of electronic and thermal Free Energies -845.610444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2534 -1.2769 0.7792 2.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6638 -110.3773 -128.8469 -1.7382 3.3013 2.5761

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