GENERAL INFO

Title: 000072306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -840.498458172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4885 -2.9195 -0.0250 3.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1681 -116.4053 -106.4209 -8.7294 -0.6040 -0.0593

JOB |

Energies

Energy Value Units
SCF Done: -840.498460218 Eh
Zero-point correction 0.223693 Eh
Thermal correction to Energy 0.240876 Eh
Thermal correction to Enthalpy 0.241820 Eh
Thermal correction to Gibbs Free Energy 0.177861 Eh
Sum of electronic and zero-point Energies -840.274767 Eh
Sum of electronic and thermal Energies -840.257585 Eh
Sum of electronic and thermal Enthalpies -840.256640 Eh
Sum of electronic and thermal Free Energies -840.320599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4659 -2.9310 -0.0015 3.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2422 -116.5288 -106.4273 -9.1883 0.0173 0.0451

Report data Creative Commons License
This HTML file Creative Commons License