GENERAL INFO

Title: 000071818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 4
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: -879.787751551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7218 0.9420 0.8429 3.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0736 -100.2367 -121.2081 -17.7399 6.2615 -4.3526

JOB |

Energies

Energy Value Units
SCF Done: -879.787828172 Eh
Zero-point correction 0.255192 Eh
Thermal correction to Energy 0.272523 Eh
Thermal correction to Enthalpy 0.273467 Eh
Thermal correction to Gibbs Free Energy 0.207833 Eh
Sum of electronic and zero-point Energies -879.532636 Eh
Sum of electronic and thermal Energies -879.515305 Eh
Sum of electronic and thermal Enthalpies -879.514361 Eh
Sum of electronic and thermal Free Energies -879.579995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6744 1.2725 0.5761 3.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7347 -103.3726 -121.6193 -16.3119 5.0764 -4.1972

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