GENERAL INFO

Title: 000148349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -843.299760021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1171 1.5329 0.2398 3.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7713 -102.1621 -125.7402 3.0788 1.7674 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -843.299768835 Eh
Zero-point correction 0.250568 Eh
Thermal correction to Energy 0.264952 Eh
Thermal correction to Enthalpy 0.265896 Eh
Thermal correction to Gibbs Free Energy 0.209692 Eh
Sum of electronic and zero-point Energies -843.049201 Eh
Sum of electronic and thermal Energies -843.034817 Eh
Sum of electronic and thermal Enthalpies -843.033873 Eh
Sum of electronic and thermal Free Energies -843.090077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0983 -1.5722 -0.2297 3.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2325 -102.2600 -125.7453 -3.3135 -1.7245 -0.3154

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