GENERAL INFO

Title: 000077149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -841.726187993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.8309 -0.0003 2.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6881 -94.0079 -96.9334 -0.0014 12.0968 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -841.726177542 Eh
Zero-point correction 0.246069 Eh
Thermal correction to Energy 0.264008 Eh
Thermal correction to Enthalpy 0.264952 Eh
Thermal correction to Gibbs Free Energy 0.200096 Eh
Sum of electronic and zero-point Energies -841.480109 Eh
Sum of electronic and thermal Energies -841.462170 Eh
Sum of electronic and thermal Enthalpies -841.461226 Eh
Sum of electronic and thermal Free Energies -841.526082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.8309 -0.0001 2.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3177 -94.0670 -97.3036 -0.0002 12.4789 0.0000

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