GENERAL INFO

Title: 000288140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184375
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: -879.790446905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6128 0.6262 -0.9591 1.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4525 -101.5562 -111.8003 -6.2735 -5.8454 6.7656

JOB |

Energies

Energy Value Units
SCF Done: -879.790525166 Eh
Zero-point correction 0.254816 Eh
Thermal correction to Energy 0.272262 Eh
Thermal correction to Enthalpy 0.273207 Eh
Thermal correction to Gibbs Free Energy 0.207048 Eh
Sum of electronic and zero-point Energies -879.535709 Eh
Sum of electronic and thermal Energies -879.518263 Eh
Sum of electronic and thermal Enthalpies -879.517319 Eh
Sum of electronic and thermal Free Energies -879.583477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6778 -0.0404 1.0468 1.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1837 -100.6857 -114.6584 6.9049 4.4819 2.0540

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