GENERAL INFO

Title: 000186351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110511
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: -995.149021172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9136 -0.8079 -0.0620 4.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5450 -121.5934 -130.8261 3.9582 0.2443 -5.5740

JOB |

Energies

Energy Value Units
SCF Done: -995.149074893 Eh
Zero-point correction 0.298360 Eh
Thermal correction to Energy 0.315983 Eh
Thermal correction to Enthalpy 0.316927 Eh
Thermal correction to Gibbs Free Energy 0.253690 Eh
Sum of electronic and zero-point Energies -994.850715 Eh
Sum of electronic and thermal Energies -994.833092 Eh
Sum of electronic and thermal Enthalpies -994.832148 Eh
Sum of electronic and thermal Free Energies -994.895385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9334 -0.6264 0.2638 4.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0350 -121.6559 -130.5367 3.7395 -0.1312 -5.5441

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