GENERAL INFO

Title: 000097793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62454
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: -842.663696082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2728 0.8113 0.0848 2.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7818 -114.5315 -117.3457 -4.3815 -0.2255 0.3714

JOB |

Energies

Energy Value Units
SCF Done: -842.663687425 Eh
Zero-point correction 0.255556 Eh
Thermal correction to Energy 0.272743 Eh
Thermal correction to Enthalpy 0.273688 Eh
Thermal correction to Gibbs Free Energy 0.208215 Eh
Sum of electronic and zero-point Energies -842.408131 Eh
Sum of electronic and thermal Energies -842.390944 Eh
Sum of electronic and thermal Enthalpies -842.390000 Eh
Sum of electronic and thermal Free Energies -842.455473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2688 -0.8257 -0.0171 2.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0026 -114.5432 -117.3947 -4.1880 -0.5784 -0.0420

Report data Creative Commons License
This HTML file Creative Commons License