GENERAL INFO

Title: 000010288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 3
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: -803.476606208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0446 -0.5709 -0.0144 6.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7425 -89.3941 -110.8980 -14.9451 -0.0569 0.1218

JOB |

Energies

Energy Value Units
SCF Done: -803.476618575 Eh
Zero-point correction 0.230071 Eh
Thermal correction to Energy 0.244540 Eh
Thermal correction to Enthalpy 0.245484 Eh
Thermal correction to Gibbs Free Energy 0.189617 Eh
Sum of electronic and zero-point Energies -803.246548 Eh
Sum of electronic and thermal Energies -803.232079 Eh
Sum of electronic and thermal Enthalpies -803.231134 Eh
Sum of electronic and thermal Free Energies -803.287001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0266 0.7378 -0.0024 6.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1869 -88.6765 -110.8990 14.3806 0.0085 -0.0083

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