GENERAL INFO

Title: 000186569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112425
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: -959.068595550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1980 2.3577 0.5318 3.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7548 -128.4221 -138.0571 10.6967 4.2471 2.2825

JOB |

Energies

Energy Value Units
SCF Done: -959.068661717 Eh
Zero-point correction 0.307993 Eh
Thermal correction to Energy 0.325458 Eh
Thermal correction to Enthalpy 0.326403 Eh
Thermal correction to Gibbs Free Energy 0.264072 Eh
Sum of electronic and zero-point Energies -958.760668 Eh
Sum of electronic and thermal Energies -958.743203 Eh
Sum of electronic and thermal Enthalpies -958.742259 Eh
Sum of electronic and thermal Free Energies -958.804589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2487 2.3269 0.4464 3.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2946 -127.1629 -138.1761 10.7259 3.8365 2.1466

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