GENERAL INFO

Title: 000040327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 O 1
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: -882.716907699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1204 0.0356 -1.6609 1.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7854 -108.0941 -134.1974 -0.0024 3.7131 3.9494

JOB |

Energies

Energy Value Units
SCF Done: -882.716867533 Eh
Zero-point correction 0.281561 Eh
Thermal correction to Energy 0.297473 Eh
Thermal correction to Enthalpy 0.298417 Eh
Thermal correction to Gibbs Free Energy 0.238840 Eh
Sum of electronic and zero-point Energies -882.435306 Eh
Sum of electronic and thermal Energies -882.419395 Eh
Sum of electronic and thermal Enthalpies -882.418451 Eh
Sum of electronic and thermal Free Energies -882.478028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1295 -0.0196 1.6605 1.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7552 -108.0042 -134.3966 -0.0481 -3.5739 3.4130

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