GENERAL INFO

Title: 000270567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172761
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: -879.744462407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5401 -1.8088 -1.1278 2.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4191 -100.1048 -111.6885 -8.7556 1.6080 3.6232

JOB |

Energies

Energy Value Units
SCF Done: -879.744518869 Eh
Zero-point correction 0.253854 Eh
Thermal correction to Energy 0.271491 Eh
Thermal correction to Enthalpy 0.272435 Eh
Thermal correction to Gibbs Free Energy 0.206841 Eh
Sum of electronic and zero-point Energies -879.490665 Eh
Sum of electronic and thermal Energies -879.473028 Eh
Sum of electronic and thermal Enthalpies -879.472084 Eh
Sum of electronic and thermal Free Energies -879.537678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6674 1.8431 -0.8600 2.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6520 -98.3663 -112.7604 -8.5589 -1.9091 -2.1181

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