GENERAL INFO

Title: 000136773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 5
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: -914.403576553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8704 1.2568 -0.6078 1.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4715 -108.2292 -107.6174 -5.1668 4.4452 2.1332

JOB |

Energies

Energy Value Units
SCF Done: -914.403555991 Eh
Zero-point correction 0.206955 Eh
Thermal correction to Energy 0.223364 Eh
Thermal correction to Enthalpy 0.224308 Eh
Thermal correction to Gibbs Free Energy 0.158561 Eh
Sum of electronic and zero-point Energies -914.196601 Eh
Sum of electronic and thermal Energies -914.180192 Eh
Sum of electronic and thermal Enthalpies -914.179248 Eh
Sum of electronic and thermal Free Energies -914.244995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9398 0.6902 -1.1608 1.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8592 -106.0962 -110.6213 -1.3884 3.8750 1.2830

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