GENERAL INFO

Title: 000051960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -916.639150697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0243 -2.9553 -1.7961 3.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2325 -108.6108 -124.2919 -9.2939 1.6510 -6.9226

JOB |

Energies

Energy Value Units
SCF Done: -916.639145866 Eh
Zero-point correction 0.236767 Eh
Thermal correction to Energy 0.254126 Eh
Thermal correction to Enthalpy 0.255070 Eh
Thermal correction to Gibbs Free Energy 0.192956 Eh
Sum of electronic and zero-point Energies -916.402379 Eh
Sum of electronic and thermal Energies -916.385020 Eh
Sum of electronic and thermal Enthalpies -916.384075 Eh
Sum of electronic and thermal Free Energies -916.446190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9932 -2.9104 -1.8848 3.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4411 -107.5738 -124.8182 -9.6172 1.1828 -6.3618

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