GENERAL INFO

Title: 000182399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114905
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: -842.695339456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5522 5.1200 -0.0127 5.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2032 -111.9505 -105.2095 0.0730 -0.0719 -0.0630

JOB |

Energies

Energy Value Units
SCF Done: -842.695340728 Eh
Zero-point correction 0.254849 Eh
Thermal correction to Energy 0.271947 Eh
Thermal correction to Enthalpy 0.272891 Eh
Thermal correction to Gibbs Free Energy 0.207094 Eh
Sum of electronic and zero-point Energies -842.440492 Eh
Sum of electronic and thermal Energies -842.423394 Eh
Sum of electronic and thermal Enthalpies -842.422450 Eh
Sum of electronic and thermal Free Energies -842.488246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5252 -5.1228 -0.0150 5.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1244 -112.6464 -105.2105 0.3348 0.0686 -0.1077

Report data Creative Commons License
This HTML file Creative Commons License