GENERAL INFO

Title: 000097194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 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: -917.416776001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4694 -0.0004 2.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2436 -98.1942 -129.6948 -0.0009 0.0035 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -917.416776000 Eh
Zero-point correction 0.234855 Eh
Thermal correction to Energy 0.249800 Eh
Thermal correction to Enthalpy 0.250745 Eh
Thermal correction to Gibbs Free Energy 0.193068 Eh
Sum of electronic and zero-point Energies -917.181921 Eh
Sum of electronic and thermal Energies -917.166976 Eh
Sum of electronic and thermal Enthalpies -917.166031 Eh
Sum of electronic and thermal Free Energies -917.223708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.4694 -0.0004 2.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2437 -98.1571 -129.6948 -0.0002 -0.0035 -0.0001

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