GENERAL INFO

Title: 000242040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152544
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: -917.808086501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9083 3.0086 4.5760 6.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5174 -121.8900 -113.1705 5.8084 18.7964 -8.4025

JOB |

Energies

Energy Value Units
SCF Done: -917.808024517 Eh
Zero-point correction 0.260268 Eh
Thermal correction to Energy 0.278096 Eh
Thermal correction to Enthalpy 0.279040 Eh
Thermal correction to Gibbs Free Energy 0.213052 Eh
Sum of electronic and zero-point Energies -917.547756 Eh
Sum of electronic and thermal Energies -917.529929 Eh
Sum of electronic and thermal Enthalpies -917.528984 Eh
Sum of electronic and thermal Free Energies -917.594972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3789 5.3098 -2.1434 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9809 -118.8681 -117.3363 17.5659 -2.3252 5.9726

Report data Creative Commons License
This HTML file Creative Commons License