GENERAL INFO

Title: 000174883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -917.824972928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2608 -5.2955 0.0070 5.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4562 -111.7469 -113.4405 -16.2158 -0.1004 0.1094

JOB |

Energies

Energy Value Units
SCF Done: -917.824975205 Eh
Zero-point correction 0.259407 Eh
Thermal correction to Energy 0.276819 Eh
Thermal correction to Enthalpy 0.277763 Eh
Thermal correction to Gibbs Free Energy 0.211624 Eh
Sum of electronic and zero-point Energies -917.565568 Eh
Sum of electronic and thermal Energies -917.548156 Eh
Sum of electronic and thermal Enthalpies -917.547212 Eh
Sum of electronic and thermal Free Energies -917.613351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2896 -5.2886 -0.0020 5.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4767 -111.9628 -113.4406 15.6752 0.0444 0.0445

Report data Creative Commons License
This HTML file Creative Commons License