GENERAL INFO

Title: 000226342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4
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: -917.823558591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3132 3.9521 1.0915 4.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7989 -114.8620 -113.1928 4.2353 -12.9410 10.0722

JOB |

Energies

Energy Value Units
SCF Done: -917.823524735 Eh
Zero-point correction 0.261441 Eh
Thermal correction to Energy 0.278630 Eh
Thermal correction to Enthalpy 0.279574 Eh
Thermal correction to Gibbs Free Energy 0.215335 Eh
Sum of electronic and zero-point Energies -917.562084 Eh
Sum of electronic and thermal Energies -917.544895 Eh
Sum of electronic and thermal Enthalpies -917.543951 Eh
Sum of electronic and thermal Free Energies -917.608190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2530 4.1007 0.1641 4.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4566 -110.6840 -117.1491 2.1739 -13.4033 9.7013

Report data Creative Commons License
This HTML file Creative Commons License