GENERAL INFO

Title: 000043719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -844.600474745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0450 0.0653 -0.6941 2.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9685 -101.7000 -127.9820 -5.3666 -3.9458 -3.9262

JOB |

Energies

Energy Value Units
SCF Done: -844.600428960 Eh
Zero-point correction 0.274280 Eh
Thermal correction to Energy 0.289756 Eh
Thermal correction to Enthalpy 0.290700 Eh
Thermal correction to Gibbs Free Energy 0.231477 Eh
Sum of electronic and zero-point Energies -844.326149 Eh
Sum of electronic and thermal Energies -844.310673 Eh
Sum of electronic and thermal Enthalpies -844.309729 Eh
Sum of electronic and thermal Free Energies -844.368952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0422 0.1459 -0.6902 2.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2378 -101.3035 -127.9674 -4.7757 -4.0854 -3.6781

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