GENERAL INFO

Title: 000150726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99765
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: -918.779439478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1821 0.4905 2.1689 2.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8392 -105.1361 -131.8687 0.0199 -6.7255 -5.9938

JOB |

Energies

Energy Value Units
SCF Done: -918.779493837 Eh
Zero-point correction 0.271489 Eh
Thermal correction to Energy 0.287517 Eh
Thermal correction to Enthalpy 0.288461 Eh
Thermal correction to Gibbs Free Energy 0.228670 Eh
Sum of electronic and zero-point Energies -918.508005 Eh
Sum of electronic and thermal Energies -918.491977 Eh
Sum of electronic and thermal Enthalpies -918.491033 Eh
Sum of electronic and thermal Free Energies -918.550823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1896 0.4485 2.1740 2.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4652 -105.0112 -132.0230 0.3008 -6.5374 -5.5142

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