GENERAL INFO

Title: 000297647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14O3
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: -1032.99888247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0188 1.4619 1.5105 6.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6950 -138.1348 -123.9183 -16.1867 -6.3746 -3.6200

JOB |

Energies

Energy Value Units
SCF Done: -1032.99889527 Eh
Zero-point correction 0.291400 Eh
Thermal correction to Energy 0.307926 Eh
Thermal correction to Enthalpy 0.308870 Eh
Thermal correction to Gibbs Free Energy 0.247445 Eh
Sum of electronic and zero-point Energies -1032.707496 Eh
Sum of electronic and thermal Energies -1032.690969 Eh
Sum of electronic and thermal Enthalpies -1032.690025 Eh
Sum of electronic and thermal Free Energies -1032.751451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0095 1.4967 1.5130 6.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7571 -138.2695 -123.9751 -16.0054 -6.3825 -3.8571

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