GENERAL INFO

Title: 000277844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O4
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: -916.626543747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4763 0.0002 0.0004 1.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3897 -127.8321 -115.6621 0.0040 0.0055 7.4373

JOB |

Energies

Energy Value Units
SCF Done: -916.626550411 Eh
Zero-point correction 0.238529 Eh
Thermal correction to Energy 0.255706 Eh
Thermal correction to Enthalpy 0.256650 Eh
Thermal correction to Gibbs Free Energy 0.193559 Eh
Sum of electronic and zero-point Energies -916.388021 Eh
Sum of electronic and thermal Energies -916.370844 Eh
Sum of electronic and thermal Enthalpies -916.369900 Eh
Sum of electronic and thermal Free Energies -916.432991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4764 0.0001 0.0002 1.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7213 -128.9009 -114.5938 0.0004 0.0012 6.4159

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