GENERAL INFO

Title: 000080634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50537
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: -803.682382181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4807 -0.6770 0.8563 1.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7948 -102.8461 -106.2174 6.7767 -6.2960 -3.7098

JOB |

Energies

Energy Value Units
SCF Done: -803.682356725 Eh
Zero-point correction 0.241587 Eh
Thermal correction to Energy 0.258459 Eh
Thermal correction to Enthalpy 0.259403 Eh
Thermal correction to Gibbs Free Energy 0.192011 Eh
Sum of electronic and zero-point Energies -803.440770 Eh
Sum of electronic and thermal Energies -803.423897 Eh
Sum of electronic and thermal Enthalpies -803.422953 Eh
Sum of electronic and thermal Free Energies -803.490346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4593 -0.8820 0.6908 1.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6022 -101.1482 -107.5577 8.5726 -5.0443 -2.7179

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