GENERAL INFO

Title: 000153482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 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: -842.131922371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1990 -0.0014 0.2900 4.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5004 -95.1331 -126.9011 0.0007 -0.2498 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -842.131926770 Eh
Zero-point correction 0.227655 Eh
Thermal correction to Energy 0.241515 Eh
Thermal correction to Enthalpy 0.242459 Eh
Thermal correction to Gibbs Free Energy 0.187346 Eh
Sum of electronic and zero-point Energies -841.904271 Eh
Sum of electronic and thermal Energies -841.890412 Eh
Sum of electronic and thermal Enthalpies -841.889467 Eh
Sum of electronic and thermal Free Energies -841.944581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2040 -0.0022 -0.2079 4.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5527 -95.1329 -126.8658 -0.0058 -0.1175 -0.0013

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