GENERAL INFO

Title: 000124152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90978
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: -918.783085854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4135 -0.0782 -2.3775 2.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7218 -106.4048 -133.0703 -1.1457 10.7912 -5.2399

JOB |

Energies

Energy Value Units
SCF Done: -918.783060922 Eh
Zero-point correction 0.271365 Eh
Thermal correction to Energy 0.287341 Eh
Thermal correction to Enthalpy 0.288285 Eh
Thermal correction to Gibbs Free Energy 0.228609 Eh
Sum of electronic and zero-point Energies -918.511696 Eh
Sum of electronic and thermal Energies -918.495720 Eh
Sum of electronic and thermal Enthalpies -918.494776 Eh
Sum of electronic and thermal Free Energies -918.554452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4350 0.0117 2.3657 2.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4814 -106.1636 -133.1553 1.4902 10.7272 4.2083

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