GENERAL INFO

Title: 000152551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 3
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: -918.784976703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9030 2.8026 1.8952 4.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3669 -111.5435 -134.3054 -9.5339 -3.8926 0.4517

JOB |

Energies

Energy Value Units
SCF Done: -918.784936941 Eh
Zero-point correction 0.271733 Eh
Thermal correction to Energy 0.287582 Eh
Thermal correction to Enthalpy 0.288526 Eh
Thermal correction to Gibbs Free Energy 0.229166 Eh
Sum of electronic and zero-point Energies -918.513204 Eh
Sum of electronic and thermal Energies -918.497355 Eh
Sum of electronic and thermal Enthalpies -918.496411 Eh
Sum of electronic and thermal Free Energies -918.555771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9682 2.6957 1.9483 4.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8942 -110.7183 -134.3027 -8.7370 -3.8789 1.1953

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