GENERAL INFO

Title: 000040788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27836
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: -879.749215117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6832 1.8882 0.3239 3.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2024 -102.3027 -109.7164 6.8680 -0.9929 6.5042

JOB |

Energies

Energy Value Units
SCF Done: -879.749169740 Eh
Zero-point correction 0.253950 Eh
Thermal correction to Energy 0.271469 Eh
Thermal correction to Enthalpy 0.272413 Eh
Thermal correction to Gibbs Free Energy 0.206145 Eh
Sum of electronic and zero-point Energies -879.495220 Eh
Sum of electronic and thermal Energies -879.477701 Eh
Sum of electronic and thermal Enthalpies -879.476756 Eh
Sum of electronic and thermal Free Energies -879.543025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5518 -2.0839 0.1011 3.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7547 -100.2995 -112.1202 -5.9131 2.0639 4.5143

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