GENERAL INFO

Title: 000015569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -916.424561264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7608 3.6259 -0.0001 4.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5495 -128.8032 -121.4537 13.9709 0.0028 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -916.424562527 Eh
Zero-point correction 0.225020 Eh
Thermal correction to Energy 0.240691 Eh
Thermal correction to Enthalpy 0.241635 Eh
Thermal correction to Gibbs Free Energy 0.181321 Eh
Sum of electronic and zero-point Energies -916.199542 Eh
Sum of electronic and thermal Energies -916.183872 Eh
Sum of electronic and thermal Enthalpies -916.182928 Eh
Sum of electronic and thermal Free Energies -916.243241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7491 -3.6348 -0.0001 4.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4122 -129.0277 -121.4537 13.8696 -0.0028 -0.0036

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