GENERAL INFO

Title: 000186962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112039
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: -843.488041461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4696 1.2879 -0.0001 1.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2833 -98.1452 -129.3143 -7.0377 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -843.488020995 Eh
Zero-point correction 0.253719 Eh
Thermal correction to Energy 0.268031 Eh
Thermal correction to Enthalpy 0.268976 Eh
Thermal correction to Gibbs Free Energy 0.213187 Eh
Sum of electronic and zero-point Energies -843.234302 Eh
Sum of electronic and thermal Energies -843.219990 Eh
Sum of electronic and thermal Enthalpies -843.219045 Eh
Sum of electronic and thermal Free Energies -843.274834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4428 1.2974 0.0001 1.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9306 -98.4694 -129.3149 7.1875 0.0001 0.0000

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