GENERAL INFO

Title: 000187117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -995.153276455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7850 -3.5788 -1.7668 4.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1123 -111.8371 -137.1443 16.0048 10.8855 4.4915

JOB |

Energies

Energy Value Units
SCF Done: -995.153266088 Eh
Zero-point correction 0.298155 Eh
Thermal correction to Energy 0.316033 Eh
Thermal correction to Enthalpy 0.316978 Eh
Thermal correction to Gibbs Free Energy 0.253531 Eh
Sum of electronic and zero-point Energies -994.855111 Eh
Sum of electronic and thermal Energies -994.837233 Eh
Sum of electronic and thermal Enthalpies -994.836289 Eh
Sum of electronic and thermal Free Energies -994.899735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7099 -3.4936 1.9587 4.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0567 -113.0879 -137.0536 -14.8707 10.9912 -5.2142

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