GENERAL INFO

Title: 000003825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -842.706178054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9084 -2.3347 -0.3709 3.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9370 -109.5136 -106.5825 9.9536 -5.0042 0.9887

JOB |

Energies

Energy Value Units
SCF Done: -842.706176523 Eh
Zero-point correction 0.256717 Eh
Thermal correction to Energy 0.273654 Eh
Thermal correction to Enthalpy 0.274598 Eh
Thermal correction to Gibbs Free Energy 0.209626 Eh
Sum of electronic and zero-point Energies -842.449459 Eh
Sum of electronic and thermal Energies -842.432522 Eh
Sum of electronic and thermal Enthalpies -842.431578 Eh
Sum of electronic and thermal Free Energies -842.496551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8769 -2.3711 -0.3822 3.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3230 -110.1874 -107.0677 10.1426 -2.8348 1.3794

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