GENERAL INFO

Title: 000000425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -878.589140332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2103 3.7851 2.1767 4.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3020 -108.6154 -114.1879 7.5646 4.9721 4.4662

JOB |

Energies

Energy Value Units
SCF Done: -878.589169870 Eh
Zero-point correction 0.231218 Eh
Thermal correction to Energy 0.247497 Eh
Thermal correction to Enthalpy 0.248441 Eh
Thermal correction to Gibbs Free Energy 0.186141 Eh
Sum of electronic and zero-point Energies -878.357952 Eh
Sum of electronic and thermal Energies -878.341673 Eh
Sum of electronic and thermal Enthalpies -878.340729 Eh
Sum of electronic and thermal Free Energies -878.403029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3932 -4.2690 -0.0053 4.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3860 -106.6791 -116.6817 -8.3974 0.0816 -0.0159

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