GENERAL INFO

Title: 000192150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114722
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: -839.363675072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3582 -1.9035 0.1525 1.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6966 -103.8270 -110.4403 3.5426 -15.0379 2.4388

JOB |

Energies

Energy Value Units
SCF Done: -839.363660107 Eh
Zero-point correction 0.205404 Eh
Thermal correction to Energy 0.220052 Eh
Thermal correction to Enthalpy 0.220996 Eh
Thermal correction to Gibbs Free Energy 0.162640 Eh
Sum of electronic and zero-point Energies -839.158256 Eh
Sum of electronic and thermal Energies -839.143608 Eh
Sum of electronic and thermal Enthalpies -839.142664 Eh
Sum of electronic and thermal Free Energies -839.201020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3651 -1.1753 1.5036 1.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8425 -111.4143 -104.1740 -13.7357 -4.3690 -2.3223

Report data Creative Commons License
This HTML file Creative Commons License