GENERAL INFO

Title: 000165521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -877.408224797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6224 1.6688 0.1485 5.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6790 -104.8997 -114.2868 -25.8405 -1.9169 0.5086

JOB |

Energies

Energy Value Units
SCF Done: -877.408233597 Eh
Zero-point correction 0.211232 Eh
Thermal correction to Energy 0.225928 Eh
Thermal correction to Enthalpy 0.226872 Eh
Thermal correction to Gibbs Free Energy 0.168564 Eh
Sum of electronic and zero-point Energies -877.197001 Eh
Sum of electronic and thermal Energies -877.182305 Eh
Sum of electronic and thermal Enthalpies -877.181361 Eh
Sum of electronic and thermal Free Energies -877.239670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6435 1.6024 0.0491 5.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4915 -104.1147 -114.3075 -25.8293 0.2027 -0.2391

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