GENERAL INFO

Title: 000226335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O4
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: -879.763925645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0751 -1.8835 2.6593 5.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7058 -104.5050 -110.0540 -9.8831 4.4341 -2.0178

JOB |

Energies

Energy Value Units
SCF Done: -879.763974597 Eh
Zero-point correction 0.254592 Eh
Thermal correction to Energy 0.272062 Eh
Thermal correction to Enthalpy 0.273006 Eh
Thermal correction to Gibbs Free Energy 0.206938 Eh
Sum of electronic and zero-point Energies -879.509383 Eh
Sum of electronic and thermal Energies -879.491913 Eh
Sum of electronic and thermal Enthalpies -879.490969 Eh
Sum of electronic and thermal Free Energies -879.557037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1809 -2.7956 1.3909 5.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9288 -103.9364 -110.6795 -10.5891 0.3096 -0.0663

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