GENERAL INFO

Title: 000004813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4686
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: -840.511446971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3776 4.3611 -0.2234 4.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4738 -91.3163 -112.2873 16.3933 -1.1578 -1.3619

JOB |

Energies

Energy Value Units
SCF Done: -840.511456970 Eh
Zero-point correction 0.225099 Eh
Thermal correction to Energy 0.241548 Eh
Thermal correction to Enthalpy 0.242492 Eh
Thermal correction to Gibbs Free Energy 0.180392 Eh
Sum of electronic and zero-point Energies -840.286358 Eh
Sum of electronic and thermal Energies -840.269909 Eh
Sum of electronic and thermal Enthalpies -840.268965 Eh
Sum of electronic and thermal Free Energies -840.331065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3774 -4.3668 -0.0152 4.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5114 -91.1573 -112.3743 -16.3807 -0.0941 0.0124

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