GENERAL INFO

Title: 000039302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 3
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: -994.930546024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7123 0.4312 4.2770 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5887 -123.3573 -134.2822 -1.0287 14.4828 1.7499

JOB |

Energies

Energy Value Units
SCF Done: -994.930583281 Eh
Zero-point correction 0.280128 Eh
Thermal correction to Energy 0.299016 Eh
Thermal correction to Enthalpy 0.299960 Eh
Thermal correction to Gibbs Free Energy 0.230406 Eh
Sum of electronic and zero-point Energies -994.650455 Eh
Sum of electronic and thermal Energies -994.631567 Eh
Sum of electronic and thermal Enthalpies -994.630623 Eh
Sum of electronic and thermal Free Energies -994.700177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7369 3.1680 -2.8994 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6450 -126.0774 -131.4661 -9.1398 11.2842 5.1417

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