GENERAL INFO

Title: 000186357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 2
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: -959.066916539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7562 1.3408 1.2466 1.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4235 -124.0044 -137.6856 -0.9931 -5.3411 -3.7900

JOB |

Energies

Energy Value Units
SCF Done: -959.067004549 Eh
Zero-point correction 0.307822 Eh
Thermal correction to Energy 0.325267 Eh
Thermal correction to Enthalpy 0.326211 Eh
Thermal correction to Gibbs Free Energy 0.264042 Eh
Sum of electronic and zero-point Energies -958.759183 Eh
Sum of electronic and thermal Energies -958.741737 Eh
Sum of electronic and thermal Enthalpies -958.740793 Eh
Sum of electronic and thermal Free Energies -958.802962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7509 -1.3805 1.2056 1.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1503 -123.6696 -137.9372 -1.3708 4.7137 3.6958

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