GENERAL INFO

Title: 000008616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8580
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: -879.756815191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4801 -4.3835 1.2331 7.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0040 -102.1878 -111.5416 -16.5021 -4.8454 -3.3496

JOB |

Energies

Energy Value Units
SCF Done: -879.756807971 Eh
Zero-point correction 0.253612 Eh
Thermal correction to Energy 0.271119 Eh
Thermal correction to Enthalpy 0.272064 Eh
Thermal correction to Gibbs Free Energy 0.206138 Eh
Sum of electronic and zero-point Energies -879.503196 Eh
Sum of electronic and thermal Energies -879.485689 Eh
Sum of electronic and thermal Enthalpies -879.484744 Eh
Sum of electronic and thermal Free Energies -879.550670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5672 4.4159 -0.5275 7.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8060 -101.2867 -112.6287 16.1381 7.2623 -2.4475

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