GENERAL INFO

Title: 000117898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 4
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: -839.286982979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3441 3.1438 0.0023 3.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8392 -120.5746 -104.3872 2.3178 0.0117 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -839.286985056 Eh
Zero-point correction 0.202631 Eh
Thermal correction to Energy 0.218308 Eh
Thermal correction to Enthalpy 0.219252 Eh
Thermal correction to Gibbs Free Energy 0.159647 Eh
Sum of electronic and zero-point Energies -839.084354 Eh
Sum of electronic and thermal Energies -839.068677 Eh
Sum of electronic and thermal Enthalpies -839.067733 Eh
Sum of electronic and thermal Free Energies -839.127338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3205 -3.1463 -0.0004 3.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9001 -120.6401 -104.3872 2.5781 0.0020 -0.0032

Report data Creative Commons License
This HTML file Creative Commons License