GENERAL INFO

Title: 000246358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O3
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: -803.437030446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9152 4.2532 -1.0753 4.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1622 -106.1605 -100.9605 9.3428 0.1243 2.9700

JOB |

Energies

Energy Value Units
SCF Done: -803.437032906 Eh
Zero-point correction 0.229054 Eh
Thermal correction to Energy 0.243909 Eh
Thermal correction to Enthalpy 0.244853 Eh
Thermal correction to Gibbs Free Energy 0.186726 Eh
Sum of electronic and zero-point Energies -803.207979 Eh
Sum of electronic and thermal Energies -803.193124 Eh
Sum of electronic and thermal Enthalpies -803.192180 Eh
Sum of electronic and thermal Free Energies -803.250307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9339 4.2375 1.1035 4.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3642 -105.6594 -101.0662 -9.4595 -0.0613 -3.0631

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