GENERAL INFO

Title: 000094304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61853
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: -803.431002743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9208 -1.2924 -0.0003 9.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5524 -92.9239 -104.9959 -1.7328 0.0089 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -803.431002556 Eh
Zero-point correction 0.227575 Eh
Thermal correction to Energy 0.242422 Eh
Thermal correction to Enthalpy 0.243366 Eh
Thermal correction to Gibbs Free Energy 0.186162 Eh
Sum of electronic and zero-point Energies -803.203427 Eh
Sum of electronic and thermal Energies -803.188581 Eh
Sum of electronic and thermal Enthalpies -803.187637 Eh
Sum of electronic and thermal Free Energies -803.244840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9128 1.3466 0.0003 9.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4312 -92.9163 -104.9959 1.7589 -0.0102 0.0112

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