GENERAL INFO

Title: 000037786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25308
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: -843.362009980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0230 -3.2120 0.0214 3.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2392 -118.3472 -125.3157 -7.8934 0.2948 -0.2577

JOB |

Energies

Energy Value Units
SCF Done: -843.362014530 Eh
Zero-point correction 0.253059 Eh
Thermal correction to Energy 0.267028 Eh
Thermal correction to Enthalpy 0.267972 Eh
Thermal correction to Gibbs Free Energy 0.212954 Eh
Sum of electronic and zero-point Energies -843.108955 Eh
Sum of electronic and thermal Energies -843.094986 Eh
Sum of electronic and thermal Enthalpies -843.094042 Eh
Sum of electronic and thermal Free Energies -843.149060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0492 -3.2036 0.0125 3.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3515 -118.0112 -125.3163 -7.9709 0.3004 -0.2503

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