GENERAL INFO

Title: 000140561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -803.694405009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9354 -0.2472 0.3973 1.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9551 -91.0504 -102.1835 3.8537 -6.2694 10.4323

JOB |

Energies

Energy Value Units
SCF Done: -803.694453703 Eh
Zero-point correction 0.242233 Eh
Thermal correction to Energy 0.258841 Eh
Thermal correction to Enthalpy 0.259786 Eh
Thermal correction to Gibbs Free Energy 0.195433 Eh
Sum of electronic and zero-point Energies -803.452220 Eh
Sum of electronic and thermal Energies -803.435612 Eh
Sum of electronic and thermal Enthalpies -803.434668 Eh
Sum of electronic and thermal Free Energies -803.499021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3135 0.9218 -0.3829 1.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7529 -89.3328 -100.9541 2.2106 12.4864 1.2898

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