GENERAL INFO

Title: 000158594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96994
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: -803.454209996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0784 1.3543 1.2192 2.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0488 -91.3962 -107.8351 -21.9029 -0.5429 -2.6750

JOB |

Energies

Energy Value Units
SCF Done: -803.454201661 Eh
Zero-point correction 0.231337 Eh
Thermal correction to Energy 0.245214 Eh
Thermal correction to Enthalpy 0.246158 Eh
Thermal correction to Gibbs Free Energy 0.191804 Eh
Sum of electronic and zero-point Energies -803.222865 Eh
Sum of electronic and thermal Energies -803.208988 Eh
Sum of electronic and thermal Enthalpies -803.208044 Eh
Sum of electronic and thermal Free Energies -803.262398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0588 1.3705 1.2184 2.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3421 -92.1259 -107.8320 -22.0007 -0.5470 -2.6274

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