GENERAL INFO

Title: 000186246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110576
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: -995.114020920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9758 -1.3161 -1.0481 1.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1232 -121.6569 -128.8949 -14.6849 12.5735 -6.2993

JOB |

Energies

Energy Value Units
SCF Done: -995.114024490 Eh
Zero-point correction 0.295881 Eh
Thermal correction to Energy 0.314519 Eh
Thermal correction to Enthalpy 0.315463 Eh
Thermal correction to Gibbs Free Energy 0.249816 Eh
Sum of electronic and zero-point Energies -994.818143 Eh
Sum of electronic and thermal Energies -994.799506 Eh
Sum of electronic and thermal Enthalpies -994.798562 Eh
Sum of electronic and thermal Free Energies -994.864208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9872 -1.2206 1.1482 1.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5920 -120.3358 -129.7291 15.1753 11.2620 5.8411

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