GENERAL INFO

Title: 000076449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48779
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: -841.685706934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7582 -0.0009 2.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4966 -113.4003 -97.9712 0.0005 0.0008 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -841.685706935 Eh
Zero-point correction 0.243462 Eh
Thermal correction to Energy 0.260249 Eh
Thermal correction to Enthalpy 0.261194 Eh
Thermal correction to Gibbs Free Energy 0.197089 Eh
Sum of electronic and zero-point Energies -841.442245 Eh
Sum of electronic and thermal Energies -841.425457 Eh
Sum of electronic and thermal Enthalpies -841.424513 Eh
Sum of electronic and thermal Free Energies -841.488617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.7582 -0.0001 2.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4966 -112.7688 -97.9712 0.0000 -0.0007 -0.0007

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