GENERAL INFO

Title: 000069067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42766
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: -840.552465892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0001 0.0024 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0664 -100.0518 -106.2702 23.0328 0.0738 -0.0243

JOB |

Energies

Energy Value Units
SCF Done: -840.552491277 Eh
Zero-point correction 0.225126 Eh
Thermal correction to Energy 0.241935 Eh
Thermal correction to Enthalpy 0.242879 Eh
Thermal correction to Gibbs Free Energy 0.178170 Eh
Sum of electronic and zero-point Energies -840.327365 Eh
Sum of electronic and thermal Energies -840.310557 Eh
Sum of electronic and thermal Enthalpies -840.309613 Eh
Sum of electronic and thermal Free Energies -840.374321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0000 -0.0024 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0409 -96.0749 -106.2711 -23.2893 0.0480 0.0227

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