GENERAL INFO

Title: 000111282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -916.617114529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.0002 0.0008 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0249 -100.1798 -129.3638 -0.0001 1.9120 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -916.617114165 Eh
Zero-point correction 0.236069 Eh
Thermal correction to Energy 0.251990 Eh
Thermal correction to Enthalpy 0.252934 Eh
Thermal correction to Gibbs Free Energy 0.188838 Eh
Sum of electronic and zero-point Energies -916.381045 Eh
Sum of electronic and thermal Energies -916.365124 Eh
Sum of electronic and thermal Enthalpies -916.364180 Eh
Sum of electronic and thermal Free Energies -916.428277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 0.0002 0.0008 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0598 -100.1797 -129.3272 0.0003 -2.3624 0.0005

Report data Creative Commons License
This HTML file Creative Commons License