GENERAL INFO

Title: 000265897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12O3
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: -993.725492835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9269 -6.0061 1.4804 6.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1393 -147.7408 -125.9833 11.1323 -5.7717 -1.1139

JOB |

Energies

Energy Value Units
SCF Done: -993.725508462 Eh
Zero-point correction 0.259362 Eh
Thermal correction to Energy 0.276667 Eh
Thermal correction to Enthalpy 0.277611 Eh
Thermal correction to Gibbs Free Energy 0.213490 Eh
Sum of electronic and zero-point Energies -993.466147 Eh
Sum of electronic and thermal Energies -993.448842 Eh
Sum of electronic and thermal Enthalpies -993.447898 Eh
Sum of electronic and thermal Free Energies -993.512019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0718 -5.9632 1.5538 6.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6587 -140.8907 -132.0493 -13.3086 0.7208 9.9345

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