GENERAL INFO

Title: 000067030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 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: -876.235639840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2882 -1.5419 -0.0001 2.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6031 -121.5971 -109.4528 -13.3261 -0.0002 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -876.235641032 Eh
Zero-point correction 0.190058 Eh
Thermal correction to Energy 0.204436 Eh
Thermal correction to Enthalpy 0.205380 Eh
Thermal correction to Gibbs Free Energy 0.148018 Eh
Sum of electronic and zero-point Energies -876.045583 Eh
Sum of electronic and thermal Energies -876.031205 Eh
Sum of electronic and thermal Enthalpies -876.030261 Eh
Sum of electronic and thermal Free Energies -876.087623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2947 1.5365 0.0001 2.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4930 -121.4771 -109.4529 13.3842 -0.0001 -0.0003

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